Influence of semiempirical long-range dispersion corrections of the density functional in the study of phase transitions in molecular crystals

The influence of empirical dispersion corrections of the density functional has been investigated when calculating the electronic structure of molecular crystals undergoing structural phase transitions. A phonon spectrum of calomel and benzyl crystals has been calculated, dispersion dependences of o...

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Bibliographic Details
Published inPhysics of the solid state Vol. 57; no. 3; pp. 467 - 471
Main Authors Roginskii, E. M., Markov, Yu. F., Smirnov, M. B.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.03.2015
Springer
Subjects
2014
Analysis
August 18–22
Hydrogen
Optical properties
Physics
Physics and Astronomy
Proceedings of the XX All-Russia Conference on Physics of Ferroelectrics (VKS-XX) (Krasnoyarsk
Russia
Solid State Physics
Brillouin Zone
Brillouin Zone Boundary
Dispersion Correction
Density Functional Theory
Phonon Spectrum
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Summary:The influence of empirical dispersion corrections of the density functional has been investigated when calculating the electronic structure of molecular crystals undergoing structural phase transitions. A phonon spectrum of calomel and benzyl crystals has been calculated, dispersion dependences of optical and acoustic phonons have been constructed, and the phase transition model in calomel crystals has been studied.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783415030257