All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size-Reference-Cited by-同舟云学术

All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size

Published:2009-12 Issue:16 Volume:30 Page:2645-2655
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Evarestov R. A.,Losev M. V.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference33 articles.

1. Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

2. First-Principles Determination of the Soft Mode in CubicZrO2

3. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

4. First-principle lattice dynamics and thermodynamics of crystals

Cited by 22 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO3 with Hybrid DFT Functionals;Crystals;2024-07-22

2. Ab initio thermal expansion and thermoelastic properties of ringwoodite (γ-Mg2SiO4) at mantle transition zone conditions;European Journal of Mineralogy;2022-03-24

3. First-Principles Simulations of Bulk Crystal and Nanolayer Properties;Theoretical Modeling of Inorganic Nanostructures;2020

4. Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition;Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials;2019-11-12

5. Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations;Computational Materials Science;2018-07