Calculated vibrational and electronic properties of various sodium thiogermanate glasses

被引：1

作者：

Blaineau, S ^{[1
]}

Jund, P ^{[1
]}

机构：

[1] Univ Montpellier 2, Lab Physicochim Mat Condensee, F-34095 Montpellier, France

来源：

CHEMICAL PHYSICS | 2005年 / 317卷 / 2-3期

关键词：

molecular dynamics; simulations; glass; glasses; GeS2; germanium disulfide; Na2GeS3; sodium; modifier; cation; VDOS; EDOS; electronic; vibration; dynamics; AMORPHOUS-SILICON; SYSTEMS; MODEL; GAS;

D O I：

10.1016/j.chemphys.2005.04.043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We study the vibrational and electronic properties of (x)Na2S-(1 - x)GeS2 glasses through DFT-based molecular dynamics simulations, at different sodium concentrations (0 < x < 0.5). We compute the vibrational density of states for the different samples in order to determine the contribution of the Na+ ions in the VDOS. With an in-depth analysis of the eigenvectors we determine the spatial and atomic localization of the different modes, and in particular in the zone corresponding to the Boson peak. We also calculate the electronic density of states as well as the partial EDOS, in order to determine the impact of the introduction of the sodium modifiers on the electronic properties of the GeS2 matrix. (C) 2005 Elsevier B.V. All rights reserved.

引用

页码：137 / 142

页数：6

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