Electronic structure and lattice dynamics of the α-Zncl2 crystal

被引：2

作者：

Basalaev, Yu. M. ^{[1
]}

Marinova, S. A. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo 650043, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2015年 / 56卷 / 05期

关键词：

zinc chloride; ZnCl2; chalcopyrite; sublattice method; PHASE-TRANSITIONS; ZINC-CHLORIDE; RAMAN; SCATTERING; ZNCL2;

D O I：

10.1134/S0022476615050029

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic energy spectrum of the crystal and its sublattices of the crystalline alpha-phase of zinc chloride, the density of states, the total and deformation density of the charge distribution of valence electrons are calculated from the first principles using the density functional method. Optical vibrational modes are also calculated.

引用

页码：823 / 828

页数：6

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