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Journal articles on the topic 'Density functional theory ; High-pressure physics ; Crystal structure prediction'

Author: Grafiati

Published: 4 June 2021

Last updated: 10 February 2022

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1

Hasnip, Philip J., Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark, and Chris J. Pickard. "Density functional theory in the solid state." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (2014): 20130270. http://dx.doi.org/10.1098/rsta.2013.0270.

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Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibra

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2

Samanta, Pralok K., Christian J. Burnham, and Niall J. English. "Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory." Crystals 10, no. 1 (2020): 40. http://dx.doi.org/10.3390/cryst10010040.

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In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well wi

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3

Hao, Xuan, Jinfeng Liu, Hongyuan Luo, et al. "Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level." Crystals 9, no. 5 (2019): 256. http://dx.doi.org/10.3390/cryst9050256.

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Molecular crystal plays an important role in many fields of science and technology, but it often crystallizes in different polymorphs with different physical properties. To guide the experimental synthesis of candidate materials, the atomic-scale model is frequently used to predict the most stable polymorph and its structural properties. Here, we show how an ab initio method can be used to achieve a rapid and accurate prediction of sulfathiazole crystal polymorphs (an antibiotic drug), based on the Gibbs free energy calculation and Raman spectra analysis. At the atmospheric pressure and the te

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4

Kürkçü, Cihan. "High-pressure structural phase transitions, electronic properties, and intermediate states of CaSe." Canadian Journal of Physics 97, no. 7 (2019): 797–802. http://dx.doi.org/10.1139/cjp-2018-0606.

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In this study, ab initio calculations have been carried out to understand the effect of extreme external pressure on the crystal structure of CaSe. The crystal structure of CaSe, a calcium chalcogen, is studied using density functional theory (DFT) with the generalized gradient approximation (GGA) up to 250 GPa under high hydrostatic pressure. Structurally CaSe crystallizes in cubic NaCl-type (B1) structure (space group: [Formula: see text]) at ambient conditions. The results indicated that CaSe undergoes a structural phase transition from this cubic structure to another cubic CsCl-type (B2) s

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5

Zagorac, Jelena, Dejan Zagorac, Aleksandra Zarubica, J. Christian Schön, Katarina Djuris, and Branko Matovic. "Prediction of possible CaMnO3modifications using anab initiominimization data-mining approach." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no. 5 (2014): 809–19. http://dx.doi.org/10.1107/s2052520614013122.

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We have performed a crystal structure prediction study of CaMnO3focusing on structures generated by octahedral tilting according to group–subgroup relations from the ideal perovskite type (Pm\overline 3 m), which is the aristotype of the experimentally known CaMnO3compound in thePnmaspace group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on theab initiolevel using density-functional theory (LDA, hybrid B3LYP) and the Hartree-–Fock (HF) method was performed, and we find that several of the modific

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6

Gonzalez-Platas, Javier, Placida Rodriguez-Hernandez, Alfonso Muñoz, U. R. Rodríguez-Mendoza, Gwilherm Nénert, and Daniel Errandonea. "A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O." Crystals 9, no. 12 (2019): 643. http://dx.doi.org/10.3390/cryst9120643.

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Synthetic chalcomenite-type cupric selenite CuSeO3∙2H2O has been studied at room temperature under compression up to pressures of 8 GPa by means of single-crystal X-ray diffraction, Raman spectroscopy, and density-functional theory. According to X-ray diffraction, the orthorhombic phase undergoes an isostructural phase transition at 4.0(5) GPa with the thermodynamic character being first-order. This conclusion is supported by Raman spectroscopy studies that have detected the phase transition at 4.5(2) GPa and by the first-principles computing simulations. The structure solution at different pr

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7

Kurzydłowski, Dominik, Taisiia Chumak, and Jakub Rogoża. "Phase Stability of Chloroform and Dichloromethane at High Pressure." Crystals 10, no. 10 (2020): 920. http://dx.doi.org/10.3390/cryst10100920.

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Chloroform (CHCl3) and dichloromethane (CH2Cl2) are model systems for the study of intermolecular interactions, such as hydrogen bonds and halogen–halogen interactions. Here we report a joint computational (density-functional perturbation theory (DFPT) modelling) and experimental (Raman scattering) study on the behaviour of the crystals of these compounds up to a pressure of 32 GPa. Comparing the experimental information on the Raman band positions and intensities with the results of calculations enabled us to characterize the pressure-induced evolution of the crystal structure of both compoun

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8

Diaz-Anichtchenko, Daniel, Robin Turnbull, Enrico Bandiello, Simone Anzellini, and Daniel Errandonea. "High-Pressure Structural Behavior and Equation of State of Kagome Staircase Compound, Ni3V2O8." Crystals 10, no. 10 (2020): 910. http://dx.doi.org/10.3390/cryst10100910.

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We report on high-pressure synchrotron X-ray diffraction measurements on Ni3V2O8 at room-temperature up to 23 GPa. According to this study, the ambient-pressure orthorhombic structure remains stable up to the highest pressure reached in the experiments. We have also obtained the pressure dependence of the unit-cell parameters, which reveals an anisotropic compression behavior. In addition, a room-temperature pressure–volume third-order Birch–Murnaghan equation of state has been obtained with parameters: V0 = 555.7(2) Å3, K0 = 139(3) GPa, and K0′ = 4.4(3). According to this result, Ni3V2O8 is t

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9

Ma, Jian-Li, Zhi-Fen Fu, Qun Wei, Peng Liu, and Jian-Ping Zhou. "Pressure effect on the mechanical and electronic properties of orthorhombic-C20." Modern Physics Letters B 32, no. 31 (2018): 1850380. http://dx.doi.org/10.1142/s0217984918503803.

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A systematic investigation of structural, mechanical, elastic anisotropy and electronic properties of a recently reported novel superhard material orthorhombic [Formula: see text] ([Formula: see text]-[Formula: see text]) under pressure is performed utilizing the density functional theory in this work. The crystal structure parameters are obtained at zero as well as at high pressure. Pressure induced elastic constants [Formula: see text], polycrystalline aggregate elastic modulus [Formula: see text], [Formula: see text] ratio, and Debye temperature changes for [Formula: see text]-[Formula: see

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10

Laniel, Dominique, Bjoern Winkler, Egor Koemets, et al. "Nitrosonium nitrate (NO+NO3 −) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell." IUCrJ 8, no. 2 (2021): 208–14. http://dx.doi.org/10.1107/s2052252521000075.

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At high pressures, autoionization – along with polymerization and metallization – is one of the responses of simple molecular systems to a rise in electron density. Nitrosonium nitrate (NO+NO3 −), known for this property, has attracted a large interest in recent decades and was reported to be synthesized at high pressure and high temperature from a variety of nitrogen–oxygen precursors, such as N2O4, N2O and N2–O2 mixtures. However, its structure has not been determined unambiguously. Here, we present the first structure solution and refinement for nitrosonium nitrate on the basis of single-cr

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11

Chen, Haomin, Lee Loong Wong, and Stefan Adams. "SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 1 (2019): 18–33. http://dx.doi.org/10.1107/s2052520618015718.

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The identification of materials for advanced energy-storage systems is still mostly based on experimental trial and error. Increasingly, computational tools are sought to accelerate materials discovery by computational predictions. Here are introduced a set of computationally inexpensive software tools that exploit the bond-valence-based empirical force field previously developed by the authors to enable high-throughput computational screening of experimental or simulated crystal-structure models of battery materials predicting a variety of properties of technological relevance, including a st

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12

Spahr, Dominik, Michał Stękiel, Dominik Zimmer, et al. "Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 6 (2020): 979–91. http://dx.doi.org/10.1107/s205252062001238x.

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High-pressure single-crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator-to-semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory-based calculations show that at

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13

Shiferaw, G. K., and M. W. Menberu. "A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites." Ukrainian Journal of Physics 66, no. 6 (2021): 539. http://dx.doi.org/10.15407/ujpe66.6.539.

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The structural parameters, elastic properties, spontaneous polarization, electronic band structure, and density of states (DOS) of GeTiO3 in tetragonal phase have been studied computationally using pseudopotential plane-wave (PP-PW) method based on the density functional theory (DFT). The generalized gradient approximation (GGA) was used to estimate the exchange-correlation energies. The equilibrium lattice parameter, unit cell volume, bulk modulus and its derivative are obtained and compared with the available theoretical data. The elastic characteristics such as elastic constants, Poisson’s

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14

Guo, Ying, Yongcun Ding, Xingqiang Zhao, and Qingqing Liu. "Structural and electronic properties transitions induced by different pressures in crystalline nalidixic acid." International Journal of Modern Physics C 28, no. 12 (2017): 1750147. http://dx.doi.org/10.1142/s0129183117501479.

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In this work, a detailed study of the structural, electronic and absorption properties of crystalline 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (nalidixic acid) in the pressure range 0–300[Formula: see text]GPa is performed by density functional theory (DFT) calculations. The detail analysis of the variation tendencies of the lattice constants, bond lengths and bond angles with increasing pressures shows that complex transformations occur in nalidixic acid under compression. In addition, it can be see that the [Formula: see text]- and [Formula: see text]-axes are m

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15

Al-Rawi, Bilal K., Safaa Mustafa Hameed, and Mohammed A. M. Alsaadi. "Simulation of Electronic Structure and some Properties of CdTe Crystals Using DFT." Materials Science Forum 1021 (February 2021): 1–10. http://dx.doi.org/10.4028/www.scientific.net/msf.1021.1.

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The current study investigated the electrical properties of Cadmium Telluride (CdTe)by using the first principle of density functional theory (DFT). The nanocrystals suggested being varied constantly over the network systematically so that the lowest value for energy is obtained, through which stability is obtained and through this exceptionality, the measurements of the properties are in their exact state. The conduction and the valence bandwidths were also studied. The investigations targeted the “highest occupied molecular orbital” (HOMO) [Ionization Potential], and the “lowest unoccupied m

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16

Wang, Haidi, Yuzhi Zhang, Linfeng Zhang, and Han Wang. "Crystal Structure Prediction of Binary Alloys via Deep Potential." Frontiers in Chemistry 8 (November 26, 2020). http://dx.doi.org/10.3389/fchem.2020.589795.

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Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this

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17

Aeberhard, Philippe C., Keith Refson, Peter P. Edwards, and William I. F. David. "High-pressure crystal structure prediction of calcium borohydride using density functional theory." Physical Review B 83, no. 17 (2011). http://dx.doi.org/10.1103/physrevb.83.174102.

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18

Schatschneider, Bohdan, and Jian-jie Liang. "Accurate modeling of molecular crystal through dispersion-corrected density functional theory (DFT-D) method." MRS Proceedings 1301 (2011). http://dx.doi.org/10.1557/opl.2011.567.

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ABSTRACTCrystal structure, pressure response, and polymorph transformation were investigated for crystalline indole through dispersion-corrected density functional theory (DFT-D) method. An accurate, nonempirical method (as in the latest implementations of CASTEP) is used to correct for the general DFT scheme to include van der Waals interactions important in molecular crystals. Ambient structural details, including space group symmetry, density, and fine structural details, such as bicyclic angles, have been reproduced to within experimental accuracy. Pressure response of the structure was ob

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19

Miyazaki, Hidetoshi, Tomoyuki Tamura, Masashi Mikami, et al. "Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information." Scientific Reports 11, no. 1 (2021). http://dx.doi.org/10.1038/s41598-021-92030-4.

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AbstractHalf-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. When the half-Heusler compound is incorporated into the device, the control of high lattice thermal conductivity owing to high crystal symmetry is a challenge for the thermal manager of the device. The calculation for the prediction of lattice thermal conductivity is an important physical parameter for controlling the thermal management of the device. We examined whether lattice thermal conductivity prediction by machine learning was

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20

Wang, Yi X., Ying Y. Liu, Zheng X. Yan, Wei Liu, Gao L. Zhou, and Ke Z. Xiong. "Crystal structures and mechanical properties of osmium diboride at high pressure." Scientific Reports 11, no. 1 (2021). http://dx.doi.org/10.1038/s41598-021-85334-y.

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AbstractWe have investigated the crystal structures and mechanical properties of osmium diboride (OsB2) based on the density functional theory. The structures of OsB2 from 0 to 400 GPa were predicted using the particle swarm optimization algorithm structure prediction technique. The orthorhombic Pmmn structure of OsB2 (oP6-OsB2) was found to be the most stable phase under zero pressure and it will transfer to the hexagonal P63/mmc structure (hP6-OsB2) around 12.4 GPa. Meanwhile, we have discovered a new stable orthorhombic Immm structure (oI12-OsB2) above 379.6 GPa. After that, a thorough and

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21

Li, Sa, Rajeev Ahuja, and Borje Johansson. "Pressure induced phase transitions in AmCm alloy." MRS Proceedings 893 (2005). http://dx.doi.org/10.1557/proc-0893-jj06-02.

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AbstractWe have studied the crystal structure of the AmCm binary alloy under high pressure by means of first-principles self-consistent total-energy calculations using the generalized gradient approximation (GGA) for the density functional theory (DFT). The virtual crystal approximation (VCA) is used for the description of the alloy system. In the present study, we investigated the double hexagonal (P63/mmc) structure, the face centered cubic (Fm3m) structure, the face-centered orthorhombic (Fddd) structure and the primitive orthorhombic (Pnma) structure for the AmCm alloy. Antiferromagnetic c

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22

Johansson, Börje, Sa Li, Eyvaz Eyvaz, and Rajeev Ahuja. "Theoretical study of protactinium at high pressure." MRS Proceedings 893 (2005). http://dx.doi.org/10.1557/proc-0893-jj06-06.

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AbstractWe have studied the crystal structure of Pa metal under high pressure by means of first-principles calculations based on the density functional theory (DFT) using the generalized gradient approximation (GGA). The body centered tetragonal (bct) to orthorhombic (α-U) phase transition was calculated to take place at 29 GPa and with a volume change of 1.3%. The calculated c/a for the bct phase reaches the ideal c/a value (0.816) at around 50 GPa. A bulk modulus of 113 GPa was derived from a Murnaghan equation of state (EOS) fitting procedure. Our results are in general good agreement with

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