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

E.M. Roginskii, Y.F. Markov, M.B. Smirnov

Research output

3 Citations (Scopus)

Abstract

© 2015, Pleiades Publishing, Ltd.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.
Original languageEnglish
Pages (from-to)467-471
JournalPhysics of the Solid State
Issue number3
DOIs
Publication statusPublished - 2015

Fingerprint Dive into the research topics of 'Influence of semiempirical long-range dispersion corrections of the density functional in the study of phase transitions in molecular crystals'. Together they form a unique fingerprint.

Cite this