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

被引：4

作者：

Roginskii, E. M. ^{[1
]}

Markov, Yu F. ^{[1
]}

Smirnov, M. B. ^{[2
]}

机构：

[1] Russian Acad Sci, AF Ioffe Phys Tech Inst, St Petersburg 194021, Russia

[2] St Petersburg State Univ, St Petersburg 199034, Russia

来源：

PHYSICS OF THE SOLID STATE | 2015年 / 57卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

AB-INITIO;

D O I：

10.1134/S1063783415030257

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：467 / 471

页数：5

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