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Journal articles on the topic 'Generalised Gradient Approximation (GGA)'

Author: Grafiati

Published: 5 June 2025

Last updated: 16 July 2025

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1

Guo, San-Dong. "Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations." RSC Advances 6, no. 53 (2016): 47953–58. http://dx.doi.org/10.1039/c6ra08461c.

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We investigate the electronic structures and thermoelectric properties of a recently synthesized half-Heusler ZrNiPb compound by using a generalized gradient approximation (GGA) and GGA plus spin–orbit coupling (GGA + SOC).

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2

Mohammed, Sameen F., Salah M. A. Ridha, Abdulhadi Mirdan Ghaleb, Zahraa Talib Ghaleb, Yamina Benkrima, and Mahran Abdulrhman Abdullah. "Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory." East European Journal of Physics, no. 2 (June 2, 2023): 132–37. http://dx.doi.org/10.26565/2312-4334-2023-2-12.

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First-principles computations of the electrical characteristics of AlAs have been carried out using the density functional theory-DFT and the Local Density Approximation-LDA,methods (DFT) and Generalized Gradient Approximation-GGA. We utilized the CASTEP's plane wave basis set implementation for the total energy computation (originally from Cambridge Serial Total Energy Package). We used to look at the AlAs structure's structural parameter. The band gap was overestimated by the Generalized Gradient Approximation and LDA techniques, although the band gap predicted by the GGA is more in line wit

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3

Mufti, Hareem, Fatima Manzoor, Nisar Ahmad, Surraya Mukhtar, Mujahid Niaz Akhtar, and Ghauri Sabir. "Structural, Electronic, Magnetic and Optical properties of Sm doped ZnS: A First Principle Study." Journal of Materials and Physical Sciences 4, no. 2 (2023): 73–83. http://dx.doi.org/10.52131/jmps.2023.0402.0037.

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Wide band gap semiconductors have many applications in photo luminescence devices and optoelectronic devices. We have investigated the structural, magnetic and optical properties of pure ZnS and Sm doped ZnS using density functional theory and implemented first principle linearized augmented plane wave (LAPW) method. For exchange correlation potential energy, generalized gradient approximation (GGA), GGA+U (where U is Hubbard potential) and Trans and Blaha modiefied Becke-Johnson (TB-mBJ) approximations are used. ZnS is a wide band gap semiconductor material having experimental band gap ~ 3.54

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4

DING, YINGCHUN, HAIPING ZHOU, MING XU, et al. "FIRST-PRINCIPLES STUDY OF GAMMA-Si3N4 WITH GENERALIZED GRADIENT APPROXIMATION AND LOCAL DENSITY APPROXIMATION." International Journal of Modern Physics B 22, no. 13 (2008): 2157–67. http://dx.doi.org/10.1142/s0217979208039368.

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The electronic structure, and optical and mechanical properties of gamma- Si 3 N 4 are calculated by means of the plane-wave pseudo-potential method (PWP) with generalized gradient approximation (GGA) and local density approximation (LDA). The calculated values are in good agreement with experimental results. A comparative investigation reveals that the band gap calculated by GGA agrees better with the experimental value than by the other methods, while the calculated bulk modulus by LDA is comparable with that by the method of orthogonalized linear combinations of atomic orbitals (OLCAO). Our

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5

Li, Ya Ping, Ping Qian, Li Jun Bai, Jin Chun Li, and Jiang Shen. "First-Principles Investigation of ThO₂." Advanced Materials Research 535-537 (June 2012): 2531–34. http://dx.doi.org/10.4028/www.scientific.net/amr.535-537.2531.

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We systematically performed first-principles investigations of the structural properties, electron energy band, and densities of states (DOS) for ThO2. All calculations were carried out using the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches. We also compared our findings with experimental data and other calculations. The lattice parameter obtained using the GGA+U agrees well with the experimental value.

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6

Bouferrache, K., M. A. Ghebouli, B. Ghebouli, M. Fatmi, and Sameh I. Ahmed. "Organic–inorganic hexahalometalate-crystal semiconductor K₂(Sn, Se, Te)Br₆ hybrid double perovskites for solar energy applications." RSC Advances 15, no. 15 (2025): 11923–33. https://doi.org/10.1039/d5ra00862j.

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Hybrid organic, halide, and divalent metal double perovskites K2(Sn, Se, Te)Br6 with cubic structures were computationally evaluated using the generalized-gradient approximation (GGA) and modified Becke–Johnson (mBJ-GGA) functionals.

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7

Ghaithan, Hamid M., Zeyad A. Alahmed, Andreas Lyras, Saif M. H. Qaid, and Abdullah S. Aldwayyan. "Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I1−xBrx)3 Perovskites." Crystals 10, no. 5 (2020): 342. http://dx.doi.org/10.3390/cryst10050342.

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The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band ga

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8

Cinthia, Arumainayagam Jemmy, Ratnavelu Rajeswarapalanichamy, and Kombiah Iyakutti. "First Principles Study of Electronic Structure, Magnetic, and Mechanical Properties of Transition Metal Monoxides TMO(TM=Co and Ni)." Zeitschrift für Naturforschung A 70, no. 10 (2015): 797–804. http://dx.doi.org/10.1515/zna-2015-0216.

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AbstractThe ground-state properties, electronic structure, magnetic and mechanical properties of cobalt oxide (CoO) and nickel oxide (NiO) are investigated using generalised gradient approximation parameterised by Perdew–Burke–Ernzerhof (GGA-PBE) and GGA-PBE+U formalisms. These oxides are found to be stable in the antiferromagnetic (AFM) state at normal pressure. The computed lattice parameters are in agreement with the experimental and other theoretical works. Pressure-induced magnetic transition from AFM to ferromagnetic (FM) state is predicted in NiO at a pressure of 84 GPa. Both these comp

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9

Kim, Minho, Tim Gould, Ekaterina I. Izgorodina, Dario Rocca, and Sébastien Lebègue. "Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids." Physical Chemistry Chemical Physics 23, no. 45 (2021): 25558–64. http://dx.doi.org/10.1039/d1cp03888e.

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We test a number of dispersion corrected Generalized Gradient Approximation (GGA) and meta-GGA functionals for their ability to predict the interactions of ionic liquids, and show that most can achieve energies within 1 kcal mol−1 of benchmarks.

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10

Cherrad, Hajar, Mohammed Addou, Mehdi Hssein, et al. "Theoretical and experimental Investigation of Structural, electronic and optical properties of neodymium doped ZnO." MATEC Web of Conferences 307 (2020): 01018. http://dx.doi.org/10.1051/matecconf/202030701018.

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The morphological and cathodoluminescent properties of Nd doped zinc oxide thin films deposited by reactive chemical pulverization spray pyrolysis technique on heated glass substrates at 450 °C are being reported. The films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and cathodoluminescent (CL) spectroscopy. We have also used the Generalised Gradient Approximation (GGA)-the Self Interaction Corrected (SIC) to determine Electronic structure and x ray absorption.

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11

Sokolovskiy, Vladimir, Danil Baigutlin, Olga Miroshkina, and Vasiliy Buchelnikov. "Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State." Metals 13, no. 4 (2023): 728. http://dx.doi.org/10.3390/met13040728.

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In this review, we consider state-of-the-art density functional theory (DFT) investigations of strongly correlated systems performed with the meta-generalized gradient approximation (meta-GGA) strongly constrained and appropriately normed (SCAN) functional during the last five years. The study of such systems in the framework of the DFT is complicated because the well-known exchange–correlation functionals of the local density approximation (LDA) and generalized gradient approximation (GGA) families are not designed for strong correlations. The influence of the exchange–correlation effects bey

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12

Kumar, Aman, Harshit Gupta, Dev Kumar, et al. "Study of Structural and Electronic Properties of CsMgCl3 Compound." East European Journal of Physics, no. 1 (March 5, 2024): 355–60. http://dx.doi.org/10.26565/2312-4334-2024-1-33.

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In this report, we have investigated the CsMgCl3 compound with the help of the WIEN2K software package. The structural and electronic properties are performed using the full potential augmented plane wave (FP-LAPW) method with the generalised gradient approximation (GGA) approximation as exchange correlation potentials. We used the Birch-Murnaghan equation (BME) to find the structural properties of the material. These include the lattice parameter, the bulk modulus, the first derivative of the bulk modulus, the minimum energy, and the volume. The structural properties match up with the experim

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13

FIOLHAIS, CARLOS, and L. M. ALMEIDA. "COMPARISON OF DENSITY FUNCTIONAL APPROXIMATIONS IN THE JELLIUM MODEL FOR METAL CLUSTERS." International Journal of Modern Physics B 15, no. 10n11 (2001): 1724–27. http://dx.doi.org/10.1142/s0217979201006239.

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We calculated the exchange, correlation and total energies of clusters of alkali metals with N=1-150 atoms in the spherical jellium model. The calculations were made using the Kohn-Sham method with exchange and correlation energies evaluated in the meta-generalized gradient approximation (MGGA), proposed by J. P. Perdew, S. Kurth, A. Zupan and P. Blaha, in the generalized gradient approximation (GGA) of J. P. Perdew, K. Burke and M. Ernzerhof, and in the Local Density Approximation (LDA). We evaluated the relative deviations of MGGA and GGA energies with respect to LDA. Exchange energies of MG

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14

Sihem, Filalli, and Hamdad Noura. "Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches." Annals of West University of Timisoara - Physics 62, no. 1 (2020): 71–94. http://dx.doi.org/10.2478/awutp-2020-0005.

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AbstractThe structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential (mBJ), we carried to determine various physical properties. The Calc

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15

Azam, Sikander, and A. H. Reshak. "Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides." RSC Adv. 4, no. 39 (2014): 20102–13. http://dx.doi.org/10.1039/c4ra02465f.

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The electronic structure, effective mass, optical properties and electrical transport coefficients of APdCu(Se<sub>2</sub>)(Se<sub>3</sub>) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U).

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16

Ruiz Pestana, Luis, Narbe Mardirossian, Martin Head-Gordon, and Teresa Head-Gordon. "Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals." Chemical Science 8, no. 5 (2017): 3554–65. http://dx.doi.org/10.1039/c6sc04711d.

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We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm<sup>−3</sup> or 1 atm).

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17

Arora, Sandeep, Dharamvir Singh Ahlawat, and Dharambir Singh. "Estimation of Lattice Constants and Band Gaps of Group-III Nitrides using Local and Semi Local Functionals." Oriental Journal of Chemistry 34, no. 4 (2018): 2137–43. http://dx.doi.org/10.13005/ojc/3404055.

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We performed the optimization of lattice constants of Group- III nitrides (InN, AlN, GaN) in wurtzite and Zinc blende structures using various semilocal exchange correlation functional in generalized gradient approximations (GGA) namely PBE, WC, PBEsol in addition to local density approximation (LDA) functional. We used these optimized lattice parameters to predict the band gap values using modified Becke Johnson exchange potential with original and improved parameterization as suggested by David Koller for semiconductors having band gap values below 7eV. Among the different functionals consid

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18

Cheng, Hong Tao, Jian Guo Yang, and Hong Yuan Fang. "Density Functional Theory Applying in the Computation to the Properties of Copper Surface." Materials Science Forum 575-578 (April 2008): 612–15. http://dx.doi.org/10.4028/www.scientific.net/msf.575-578.612.

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The properties of different Cu surface were studied by the pseudo-potentials method based on density function theory. The lattice constant obtained with GGA(Generalized Gradient Approximation) is close to the experimental values than that with LDA(Local Density Approximation), so we adopt the GGA to simulate the cohesive energies and the surface energies of the Cu(100), Cu(110) and Cu(111) surface. The simulated results are shown to be in agreement with the macroscopic validity of the experimental measurements.

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19

Anua, N. Najwa, R. Ahmed, A. Shaari, Ul Haq Bakhtiar, and Mazmira Binti Mohamad. "DFT Investigations of the Optical Properties of Gallium Arsenide." Advanced Materials Research 895 (February 2014): 429–38. http://dx.doi.org/10.4028/www.scientific.net/amr.895.429.

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Gallium Arsenide (GaAs) because of having unique characteristics like direct band gap, higher electron mobility and saturated electron velocity etcetera, has wide applications specifically in optoelectronic devices. In this research work we present a comprehensive density functional theory (DFT) based first principles study of optical properties of GaAs. Exchange correlation functional (XC) play a key role in the DFT investigations. A comparative study of the optical properties is presented based upon local density approximation (LDA) by Perdew and wang, Perdew-Burke-Ernzerhof parameterized ge

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20

Ali, Muhammad Awais, Maryam Noor Ul Ain, Asim Mansha, Sadia Asim, and Ameer Fawad Zahoor. "Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K₃VO₄, Na₃VO₄ and Zn₃V₂O₈: a first-principles study." RSC Advances 14, no. 44 (2024): 32700–32720. http://dx.doi.org/10.1039/d4ra05492j.

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First-principles density functional investigations of the structural, electronic, optical and thermodynamic properties of K3VO4, Na3VO4 and Zn3V2O8 were performed using generalized gradient approximation (GGA) via ultrasoft pseudopotential and DFT.

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21

Labidi, Salima, Jazia Zeroual, Malika Labidi, Kalthoum Klaa, and Rachid Bensalem. "Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study." Solid State Phenomena 257 (October 2016): 123–26. http://dx.doi.org/10.4028/www.scientific.net/ssp.257.123.

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First-principles calculations for electronic and optical properties under pressure effect of MgO, SrO and CaO compounds in the cubic structure, using a full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), have been reported. Furthermore, band structure calculations have been investigated by the alternative form of GGA proposed by Engel and Vosko (GGA-EV) and modified by Becke-Johnson exchange correlation potential (MBJ-GGA). All cal

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22

Khan, Abdul Ahad, Zeshan Zada, Ali H. Reshak, et al. "GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase." Molecules 27, no. 20 (2022): 7070. http://dx.doi.org/10.3390/molecules27207070.

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Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn2X2 (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew–Burke–Ernzerhof (PBE–GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) app

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23

Edossa, Teshome Gerbaba, and Menberu Mengasha Woldemariam. "Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory." Advances in Condensed Matter Physics 2020 (August 20, 2020): 1–8. http://dx.doi.org/10.1155/2020/4693654.

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Zinc blende (zb) and wurtzite (wz) structure of cadmium sulfide (CdS) are analyzed using density functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard correction (GGA + U), and hybrid functional approximation (PBE0 or HSE06). To assure the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The relaxed atomic position for the CdS in zb and wz structure is obtained by using total energy and force minimization method following the Hellmann–Feynman approach. The struc

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24

KHERA, EJAZ AHMAD, HAFEEZ ULLAH, MUHAMMAD IMRAN, HASSAN ALGADI, FAYYAZ HUSSAIN, and RANA MUHAMMAD ARIF KHALIL. "THE FIRST PRINCIPLE STUDY OF COMPARISON OF DIVALENT AND TRIVALENT IMPURITY IN RRAM DEVICES USING GGA+U." Surface Review and Letters 28, no. 06 (2021): 2150039. http://dx.doi.org/10.1142/s0218625x21500396.

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Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy ([Formula: see text] in hafnia ([Formula: see text]-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using ge

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Zhang, Xiu-Qing, Zhao-Yi Zeng, Yan Cheng, and Guang-Fu Ji. "Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study." RSC Advances 6, no. 32 (2016): 27060–67. http://dx.doi.org/10.1039/c5ra24600h.

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The phonon vibrational spectra and thermal properties of the platinum-based superconductor SrPt<sub>3</sub>P are investigated by the generalized gradient approximation (GGA) in the framework of density functional theory (DFT).

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26

Shiga, Keiichiro, Kaoru Ohno, Yoshiyuki Kawazoe, Rong-Tang Fu, and Yutaka Maruyama. "Absolute total energy of small copper clusters in an all-electron mixed-basis approach with the generalized-gradient approximation." Journal of Materials Research 14, no. 3 (1999): 980–83. http://dx.doi.org/10.1557/jmr.1999.0130.

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In order to investigate the absolute value for the total and exchange-correlation energies of small transition metal clusters, an all-electron mixed-basis approach with the generalized gradient approximation (Perdew–Wang's GGA-1) is applied for the first time to small Cu clusters. We find that the GGA significantly deepens (2.57–2.59 a.u. per atom) both the total and exchange-correlation energies obtained with the local density approximation. A better agreement is obtained with experiments for the binding energy of Cu2 when the spin-dependent calculation is used for an isolated Cu atom.

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Sasikala Devi, Assa Aravindh, and Iman S. Roqan. "Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd." RSC Advances 8, no. 25 (2018): 13850–56. http://dx.doi.org/10.1039/c8ra00985f.

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The structural stability and magnetic properties of a grain boundary (GB) formed by two ZnO single crystals oriented at 45° is investigated by density functional theory, using generalized gradient approximation (GGA) with Hubbard parameter (U).

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Ahmad, Zainab, Magaji Ismail, Alhassan Shuaibu, and Bashiru K. Sodipo. "First principle study on the Structural and Electronic Properties of Lead-Free Double Halide Perovskite Cs2InSbCl6." Physics Access 03, no. 01 (2023): 50–54. http://dx.doi.org/10.47514/phyaccess.2023.3.1.008.

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The structural and electronic characteristics of Cs2InSbCl6 were investigated using first principle density functional theory (DFT) within local density approximation (LDA) and generalized gradient approximation (GGA) as implemented in the Quantum ESPRESSO package. A supercell with 40 atoms was used in carrying out the calculations, using the optimized lattice parameters of the Cs2InSbCl6 (a = b = c =11.342 Ǻ). The findings revealed that Cs2InSbCl6 is a direct band gap material with gaps of 0.74 eV and 0.99 eV for LDA/PZ and GGA/PBE respectively, in which the GGA/PBE gap shows consistency with

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Baghsiyahi, Fatemeh Badieian, Arsalan Akhtar, and Mahboubeh Yeganeh. "Ab initio study of thermodynamic properties of bulk zinc-blende CdS: Comparing the LDA and GGA." International Journal of Modern Physics B 32, no. 20 (2018): 1850207. http://dx.doi.org/10.1142/s0217979218502077.

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In the present study, we have investigated the phonon and thermodynamic properties of bulk zinc-blende CdS by first-principle calculations within the density functional theory (DFT) and the density functional perturbation theory (DFPT) method using the quasi harmonic approximation (QHA). We calculated the phonon dispersion at several high symmetry directions, density of phonon state, temperature dependence feature of Helmholtz free energy (F), internal energy, bulk modulus, constant-volume specific heat, entropy, coefficient of the volume thermal expansion and Grüneisen parameter estimated wit

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Edossa, Teshome Gerbaba, and Menberu Woldemariam. "Electronic, structural and optical properties of zincblend and wurtizite cadmium selenide (CdSe) using density functional theory and hubbard correction." Physics and Chemistry of Solid State 22, no. 1 (2021): 16–23. http://dx.doi.org/10.15330/pcss.22.1.16-23.

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Zinc blend (zb) and wurtizite (wz) structure of cadmium selenide (CdSe) is determined using density-functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard-correction (GGA+U) and Hybrid functional approximation (PBE0 or HSE06). The first principle pseudopotential plane wave is used and the relaxed atomic position for the CdSe in zb and wz structure was obtained by using total energy and force minimization method following the Hellmann Feynman approach. The convergence test of total energy with respect to cutoff energy and k-point sampling i

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Hamri, A., Z. Dridi, B. Hamri, and A. Hallouche. "Ru2Ti1-xFexGe: Novel candidate for the spintronic applications." International Journal of Modern Physics B 29, no. 09 (2015): 1550057. http://dx.doi.org/10.1142/s0217979215500575.

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The mechanical, electronic and magnetic properties of the full heusler alloys Ru 2 Ti 1-x Fe x Ge for the concentrations x = 0, 0.25, 0.5, 0.75, 1 using WIEN2k implementation of full potential linearized augmented plane wave (FP-LAPW) method in order to find a new compound for the spintronic applications within generalized gradient approximation (GGA) and modified Becke Johnson exchange potential with generalized gradient approximation (MBJ-GGA) as exchange correlation (XC) potential are reported for the first time. Our results show that the Fe incorporating in the Ru 2 TiGe created a half met

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Liu, X. K., W. Zhou, X. Liu, and S. M. Peng. "First-principles investigation of the structural and elastic properties of Be12Ti under high pressure." RSC Advances 5, no. 73 (2015): 59648–54. http://dx.doi.org/10.1039/c5ra11249d.

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The effects of pressure on the structural and elastic properties of Be<sub>12</sub>Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

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Bhambhani, P., K. Kabra, B. K. Sharma, and G. Sharma. "High Pressure Study of Structural and Electronic Properties of PbSe." Journal of Solid State Physics 2014 (December 30, 2014): 1–7. http://dx.doi.org/10.1155/2014/921092.

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High pressure structural phase transition and electronic properties have been investigated using the linear combination of atomic orbitals (LCAO) method with two exchange-correlation approximations, the generalized gradient approximation (GGA) and local density approximation (LDA). The present study shows phase transitions from B1 to B27 and B27 to B2 at 6.24 GPa and 16.39 GPa, respectively. Lattice constant, bulk modulus, and energy gap of pressure-induced PbSe are found to be in good agreement with previous theoretical and experimental results. Variation of electronic band structure with pre

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34

Boochani, Arash, Moein Asshabi, Jabbar Khodadadi, et al. "Co2CrAl Heuslerene: Mechanical, Thermodynamic and Electronic Properties." Metals 13, no. 3 (2023): 582. http://dx.doi.org/10.3390/met13030582.

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This work investigates the ground state’s stability of the bulk and three Heuslerene Co2CrAl compounds, named as α, β, and γ phases, by density functional theory (DFT) with the generalized gradient approximation (GGA), GGA+U, and GGA+U+mBJ approximations. The results demonstrate the ground state stability of all mentioned cases since they pass the thermodynamic, elastic, and phonon stability tests. All three structures are more stable in the ferromagnetic phase than the antiferromagnetic phase. In the β phase, Young’s and Shear’s moduli were 73.97 GPa and 24.83 GPa, respectively. The thermodyn

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Rouchdi, M., E. Salmani, M. Dehmani, et al. "First-principles calculations of electronic, magnetic and optical properties of HoN doped with TM (Ti, V, Cr, Mn, Co and Ni)." International Journal of Modern Physics B 32, no. 05 (2018): 1850048. http://dx.doi.org/10.1142/s0217979218500480.

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Using the first-principles calculations within the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA), the structural, optical and magnetic properties of rare-earth nitride Ho[Formula: see text]TM[Formula: see text]N doped with transition metal (TM) atoms (Ti, V, Cr, Mn, Co and Ni) are investigated as a function the generalized gradient approximation and self-interaction correction (GGA–SIC) approximation. The optical properties are studied in detail by using ab-initio calculations. Using GGA–SIC we have showed that the bandgap value is in good agreeme

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Chibueze, T. C. "Comparative study of the structural and electronic properties of orthorhombic CH3NH3PbI3 hybrid perovskite for solar cell applications." Nigerian Journal of Technology 40, no. 4 (2021): 616–22. http://dx.doi.org/10.4314/njt.v40i4.8.

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   The structural and electronic properties of orthorhombic methyl ammonium lead iodide (CH3NH3PbI3 ) were investigated using the first principles density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA).The lattice parameters obtained using the GGA were slightly greater than that obtained using the LDA. The total density of states and the electronic structure of the compound show that it is a direct band gap semiconductor. Our results are in agreement with the previous experimental and theoretical results and sug

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Wang, Mingliang, Zhe Chen, Dong Chen, Cunjuan Xia, and Yi Wu. "Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations." Modern Physics Letters B 30, no. 35 (2016): 1650414. http://dx.doi.org/10.1142/s0217984916504145.

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The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA me

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Ayedun, F., and G. T. Solola. "Band structure, thermoelectric features and electronic fitness function of p-type semiconductor half-Heusler RhCrGe compound." World Journal of Applied Science & Technology 16, no. 2 (2025): 300–304. https://doi.org/10.4314/wojast.v16i2.300.

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This work conducted an investigation of structural, electronic and thermoelectric reactions of the ternary half-Heusler RhCrGe compound utilising Perdew-Burke-Ernzerhof for solids within Generalised Gradient Approximation (PBEsol-GGA) rooted in Density Functional Theory (DFT) as implemented in Quantum Espresso software bundle. The material demonstrated a semiconductor type only with an indirect energy gap of 0.7eV. Electronic transport features were calculated using BoltzTrap code and TransM code. This study revealed p-type material with the thermoelectric properties suggesting better values o

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Mbilo, Mwende, and Robinson Musembi. "First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K₂NiP₂ ternary compound." AIP Advances 12, no. 10 (2022): 105018. http://dx.doi.org/10.1063/5.0118809.

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First-principles calculations of the structural, electronic, elastic, mechanical, and optical properties of the K2NiP2 ternary compound using density functional theory as implemented in the quantum espresso package have been performed. The calculations have been done using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE, PBEsol) exchange-correlation functionals and the local density approximation (LDA). The lattice parameters have been found to agree with the available experimental results. Direct bandgaps have been obtained as 0.630, 0.588, and 0.525 eV when

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Myvizhi, M., K. V. Satheesh Kumar, P. R. Kavitha, and P. Selvakumar. "Structure and opto-electronic properties of MgO nanocrystals calculated by GGA approximation." Journal of Ovonic Research 19, no. 3 (2023): 265–73. http://dx.doi.org/10.15251/jor.2023.193.265.

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This study uses the CASTEP code and the density functional theory (DFT) to look into the structure, electrical properties, and optical properties of MgO. The generalised gradient approximation (GGA-PW91 approximation) was used to measure both the energy of the band gap and the energy of the exchange-correlation. This computation was done based on the cubic MgO crystal structure, which has a space group of Fm-3m and a 3x3x3 supercell. In structural optimization, the results that are expected for the lattice constant and the bulk modulus elastic constant are very close to known experiments and t

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Tang, Mei, JiaXiang Shang, and Yue Zhang. "Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4." RSC Advances 8, no. 2 (2018): 640–46. http://dx.doi.org/10.1039/c7ra10641f.

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The electronic structure and optical properties of oxygen vacancy and La-doped Cd<sub>2</sub>SnO<sub>4</sub> were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

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Nisar, Maria, Mubushra Umbreen, Sunaina Rafique, et al. "Optical Properties of ZnS and Effect of Doping with Transition Elements." JOURNAL OF NANOSCOPE (JN) 1, no. 01 (2020): 21–33. http://dx.doi.org/10.52700/jn.v1i01.12.

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By the help of density functional theory for a Cu doped ZnS compound the charge density,Fermi surface and electronic structure have been examined. We have used (FP-LAPW)method, to deal with interchange relationship potential for solving of kohn-sham equations.We apply generalized gradient approximation (GGA), local density approximation (LDA)and Engel-Vosko GGA (EVGGA). Cu doped ZnS compound confirms that nature ofmaterial is metallic and Fermi energy (EF) is obtained by the overlapping of Cu-p and Znd state. At Fermi energy (EF) calculated density of states is 51.932, 18.655 and 13.235 states

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Xu, Yuanhui, Xianfeng Hao, Shanshan Liu, et al. "Pressure induced structural and spin state transitions in Sr3Fe2O5." RSC Advances 6, no. 96 (2016): 94105–12. http://dx.doi.org/10.1039/c6ra15586c.

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The effect of pressure on the structural, electronic and magnetic properties of the two-legged spin ladder structure Sr<sub>3</sub>Fe<sub>2</sub>O<sub>5</sub> was investigated, using density functional theory within the generalized gradient approximation (GGA) + U method.

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Hamri, Bouabdallah, Abdelkrim Hamri, Aida Hamri, Abbes Hallouche, and Boucif Abbar. "First principle study of a new half-metallic ferrimagnetic full-Heusler alloy Ti2VPb." International Journal of Modern Physics B 30, no. 12 (2016): 1650076. http://dx.doi.org/10.1142/s0217979216500764.

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In this paper, we performed an ab initio calculation of the different properties of the full-Heusler alloy Ti2VPb which is reported for the first time using the WIEN2k implementation of the full potential linearized augmented plane wave (FPLAPW) scheme. In order to study this compound for magneto-electronic applications we used the generalized gradient approximation (GGA) approximation for its mechanical properties but the MBJ-GGA to better investigate the electronic properties. Our results show that the Ti2VPb compound exhibits half-metallicity at its equilibrium lattice 6.548 Å but a metalli

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Chiu, Wei-Chi, Bahadur Singh, Sougata Mardanya, et al. "Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries." Condensed Matter 5, no. 2 (2020): 39. http://dx.doi.org/10.3390/condmat5020039.

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Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating electronic structure of Na 3 Bi and other topological materials. In particular, the strongly-constrained-and-appropriately-normed (SCAN) meta-generalized-gradient-approximation (meta-GGA) has shown significant improvement over the widely used general

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Rai, D. P., A. Shankar, Sandeep Sandeep, M. P. Ghimire, R. Khenata, and R. K. Thapa. "Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study." RSC Advances 5, no. 115 (2015): 95353–59. http://dx.doi.org/10.1039/c5ra12897h.

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A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of Zr<sub>x</sub>Hf<sub>1−x−y</sub>Ta<sub>y</sub>NiSn.

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ALAY-E-ABBAS, S. M., N. SABIR, Y. SAEED, and A. SHAUKAT. "FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ALKALI METAL CHALCOGENIDES: M2CH [M: LI, NA, K, RB; CH: O, S, SE, TE]." International Journal of Modern Physics B 25, no. 29 (2011): 3911–25. http://dx.doi.org/10.1142/s021797921110093x.

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Ground-state structural properties of alkali metal selenides and tellurides (M2X) [M: Li, Na, K, Rb; X: Se, Te] have been studied in the framework of density functional theory for the first time using local density approximation, Perdew–Burke–Ernzerhof generalized gradient approximation (GGA) and Wu–Cohen (WC) GGA parameterization schemes. Also structural properties of alkali metal oxides and sulfides (M2X) [M: Li, Na, K, Rb; X: O, S] have been reinvestigated using WC GGA. Electronic band structures of alkali metal chalcogenide compounds have been calculated using the aforementioned schemes as

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48

I., E.Osawele S. E. Ifada B. E. Iyorzor. "Ab Initio Calculation of Structural, Mechanical, and Electronic Properties of BaSnO3 and KCoF3 Perovskite Materials." Journal of Materials Engineering, Structures and Computation 2, no. 2 (2023): 63–69. https://doi.org/10.5281/zenodo.8028620.

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<em>Ab initio calculation was carried out to investigate the Structural, Mechanical and Electronic Properties of BaSnO<sub>3</sub> and KCoF<sub>3</sub> Perovskite Materials using the Ultra Soft Pseudo Potential (USPP) from the Quantum Espresso (QE) software program. The Density Functional Theory (DFT) within the generalised gradient approximation (GGA) was used to optimize their crystal structure. The elastic constants, bulk modulus, shear modulus, and Young’s modulus were computed to analyze their mechanical stability and resistance to deformation; Poisson’s ratio was determined t

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Al-Rajoub, S., and B. Hamad. "Theoretical investigations of the structural, electronic and optical properties of Hg1−xCdxS alloys." Modern Physics Letters B 30, no. 11 (2016): 1650173. http://dx.doi.org/10.1142/s0217984916501736.

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The structural, electronic and optical properties of mercury cadmium sulfide (Hg[Formula: see text]Cd[Formula: see text]S) alloys with [Formula: see text] = 0.0, 0.25, 0.5, 0.75 are studied using density functional theory (DFT) within full-potential linearized augmented plane wave (FPLAPW) method. We used the local density approximation (LDA), the generalized gradient approximation (GGA), Hubbard-corrected functionals (GGA/LDA[Formula: see text]+[Formula: see text][Formula: see text]) and the modified Becke–Johnson (LDA/GGA)-mjb hybrid potentials to treat the exchange-correlation functional [F

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Giri, Ranjan Kr, Mitesh B. Solanki, Sunil H. Chaki, and Milind P. Deshpande. "The DFT study of thermoelectric properties of CuInS₂: A first principle approach." IOP Conference Series: Materials Science and Engineering 1291, no. 1 (2023): 012009. http://dx.doi.org/10.1088/1757-899x/1291/1/012009.

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Abstract The generalised gradient approximation (GGA) and ultrasoft pseudopotential (US PP) methods to the function of Perdew-Burke-Ernzerhof (PBE) approach are utilised for density functional computation of CuInS2. It enables the prediction of thermoelectric characteristics, including Seebeck coefficient, thermal conductivity, electrical conductivity, magnetic susceptibility, specific heat, power factor and figure of merit by semi-classical Boltzmann approach. At 800 K, the highest magnitude of Seebeck coefficient is estimated as 6.91× 10-5 V·K-1. The maximum figure of merit (zT) is predicted

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