Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
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DOI：
10.1016/j.physb.2005.11.099
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发表时间：
2006-03-01
影响因子：
2.8
通讯作者：
Ciftci, Y
中科院分区：
文献类型：
--
作者：
Deligoz, E;Colakoglu, K;Ciftci, Y
基于范数守恒赝势和密度泛函理论的从头计算方法研究了硫族化合物（CdS，CdSe，CdTe）的弹性、电子和晶格动力学性质.计算的晶格参数，弹性常数，能带结构，声子色散与现有的实验和理论结果符合良好。同时给出了弹性常数和带隙的压力依赖性。(c)2005 Elsevier B.V.保留所有权利。
Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate elastic, electronic and lattice dynamical properties of chalcogenides (CdS, CdSe, and CdTe). The calculated lattice parameters, elastic constants, band structures, and phonon dispersions are in good agreement with available experimental and theoretical results. We also presented the pressure-dependence of elastic constants and the pressure-dependence of band gaps. (c) 2005 Elsevier B.V. All rights reserved.