Relevant bibliographies by topics / Generalised Gradient Approximation (GGA)

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Generalised Gradient Approximation (GGA)'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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

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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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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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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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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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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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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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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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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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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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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Dissertations / Theses on the topic "Generalised Gradient Approximation (GGA)"

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Xiao, Bing. "Phase transitions, magnetism and surface adsorptions assessed by meta-GGA functionals and random phase approximation." Thesis, Temple University, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3637521.

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<p> The meta-GGA functionals and random phase approximation are tested for phase transitions and a strongly correlated transition metal oxide in this dissertation. One of the latest meta-GGA functionals is also employed to study the van der Waals bound system in surface science. Our main purpose is to reveal the performance of new exchange-correlation functionals on various properties and systems. We are also interested in seeking the possible relationship between the performance of a semilocal functional and its exchange enhancement factor.</p><p> We have studied the structural phase transi
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Book chapters on the topic "Generalised Gradient Approximation (GGA)"

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Kanoun, Mohammed Benali, and Souraya Goumri-Said. "Theoretical Assessment of the Mechanical, Electronic, and Vibrational Properties of the Paramagnetic Insulating Cerium Dioxide and Investigation of Intrinsic Defects." In Handbook of Research on Nanoscience, Nanotechnology, and Advanced Materials. IGI Global, 2014. http://dx.doi.org/10.4018/978-1-4666-5824-0.ch017.

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First-principles calculations are performed by taking into account the strong correlation effects on ceria. To obtain an accurate description including f electrons, the authors optimized the Coulomb U parameter for use in Local-Density Approximation (LDA) and Generalized Gradient Approximation (GGA) calculation. A good agreement with experimental data is obtained within the GGA+U (Wu-Cohen scheme). Elastic stiffness constants are found in correct agreement with the available experimental results. Born effective charge, dielectric permittivity, and the phonon-dispersion curves are computed usin
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Joshi, Himanshu, Mahesh Ram, and Nihal Limbu. "Electronic Structure of the Half-Heusler ScAuSn, LuAuSn and their Superlattice: A Comparative GGA, mBJ and GGA+SOC Study." In Advanced Materials and Nano Systems: Theory and Experiment - Part 2. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/9789815049961122020007.

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A detailed analysis of electronic band structure of the ScAuSn, LuAuSn and their Superlattice have been performed using the full potential linearized augmented plane waves (FP-LAPW). The exchange-correlation between the electrons was treated with three schemes, generalized gradient approximation (GGA), Trans and Blaha modified Becke-Johnson potential (TB-mBJ) and Spin-Orbit Coupling (SOC) incorporated with GGA. The GGA method reveals an indirect spin-gapless semiconducting nature for LuAuSn, an indirect band gap semiconducting nature for ScAuSn and direct semiconducting nature for their superl
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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Computational Chemistry Study of Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates as Therapeutic Drugs." In Physiology. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.103130.

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The objective of the research to be presented in the chapter is the determination of the chemical reactivity properties of some natural apocarotenoids and their synthetic glycopeptide conjugates that could have the ability to inhibit SARS-CoV-2 replication. The study will be based on the consideration of the Conceptual DFT branch of Density Functional Theory (DFT) through the consideration of particular successful model chemistry which has been demonstrated as satisfying the Janak and Ionization Energy theorems within Generalized Gradient Approximation (GGA) theory. The research will be comple
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Sharma, Ramesh, Jisha Annie Abraham, Jagadish Chandra Mahato, Sajad Ahmed Dar, and Vipul Srivastava. "Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.99774.

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Diluted magnetic semiconductor (DMS) materials have gained a lot of attention in the last decade due to their possible use in spintronics. In this chapter, the effect of transition metal (TM) i.e., Mn and Fe doping on the structural, electronic, magnetic as well as optical properties of pure and doped LuN has been presented from the first principles density functional theory (DFT) calculation with the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) and Tran Blaha modified Becke-Johnson potential (TB-mBJ) as correlation potentials. The predicted Curie temperature is expected
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Kübler, Jürgen. "Density-Functional Theory." In Theory of Itinerant Electron Magnetism, 2nd Edition. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780192895639.003.0002.

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The atomic and electronic degrees of freedom for a crystalline solid are separated using the Born–Oppenheimer approximation. The Hartree–Fock approximation is then applied to the electronic problem, which is solved for a gas of free electrons, culminating in the Slater approximation for the exchange energy. This sets the stage for the density-functional theory that is used to give the Kohn–Sham–Schrödinger equation to be solved for an effective single-particle problem. The electron spin is treated by Dirac’s theory, which is reduced to a two-component theory encompassing the spin–orbit interac
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Conference papers on the topic "Generalised Gradient Approximation (GGA)"

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YANAMANDRA, KAUSHIK, RAKESH K. BEHERA, and NIKHIL GUPTA. "INFLUENCE OF CARBON IN LEAD MATRIX FOR LEAD ACID BATTERY APPLICATION: A DENSITY FUNCTIONAL THEORY APPROACH." In Thirty-sixth Technical Conference. Destech Publications, Inc., 2021. http://dx.doi.org/10.12783/asc36/35762.

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Recent research in developing novel lead electrodes composed of carbon and lead composites have shown potential of increasing the ability of lead-acid batteries to store energy in grid scale applications but many technical challenges persist. One challenging obstacle is that influence of carbon on lead matrix in these new battery systems are obscure and the mechanism taking place at the atomic level is difficult to investigate experimentally. However, a better understanding of the working mechanisms of battery materials is crucial for developing new advanced batteries toward industrial applica
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Pavoni, Eleonora, Elaheh Mohebbi, and Emiliano Laudadio. "Bulk and Monolayer WSe2 and the Effect of the V Doping." In 5th World Conference on Chemistry and Chemical Engineering and 5th World Conference on Advanced Materials, Nanoscience and Nanotechnology. Eurasia Conferences, 2024. https://doi.org/10.62422/978-81-970328-7-5-020.

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Tungsten diselenide (WSe2) is a material that has captured the attention of researchers due to its unique properties, the proposed study focuses on the optical and electronic characteristics of WSe2, by making use of the density functional theory (DFT) and employing Perdew-Burke-Ernzerhof (PBE) Generalized Gradient Approximation (GGA) density function and PseudoDojo pseudopotential. The study investigates the properties of both bulk and a monolayer of WSe2 to determine how the number of layers affects the properties of the material. To further examine the peculiarities of WSe2, four different
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Li, Rusong, Bin He, Quanhu Zhang та Qianwei Du. "Density Functional Calculation of Property of the (1 0 0) Surface of γ-Pu". У 18th International Conference on Nuclear Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/icone18-29071.

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Pu material can generate surface corrosion and self-radiation effect during storage, leading to the creation and recoil of uranium and helium ions, which produce defects through displacement cascades, these self-irradiation defects tend to change plutonium properties. To study these aging behavior, calculations at the spin unrestricted generalized gradient approximation (GGA) level of density functional theory (DFT) have been performed using the DMol3 programs. Relativistic effects, such as mass-velocity, Darwin term, are considered in this code. Some conclusions are draw as follows: 1) Band s
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Xing, Baihui, Jing Wang, Haotian Wei, et al. "Difference of Hydrogen Diffusion Regularity Between Interstice-Doped and Substitution-Doped Formed by Steel Carburizing." In ASME 2022 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/pvp2022-84462.

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Abstract Carburizing treatment can improve the carbon content of the workpiece material, and obtain higher contact fatigue strength, bending fatigue strength, as well as higher surface hardness. After carburizing, the existence of carbon atoms can hinder the adsorption and diffusion of hydrogen, thus reducing the hydrogen embrittlement. First-principles plane wave calculations based on spin-polarized density-functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption and permeation of hydrogen on iron in the bulk with carbon interstice solid
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