Chemical bonding and elastic properties of quaternary arsenide oxides YZnAsO and LaZnAsO investigated by first principles

被引：10

作者：

Shi Yi-ming ^{[1
]}

Ye Shao-long ^{[2
]}

机构：

[1] Hunan Inst Technol, Dept Basic Teaching, Hengyang 421000, Peoples R China

[2] Cent S Univ, Sch Met Sci & Engn, Changsha 410083, Hunan, Peoples R China

来源：

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA | 2011年 / 21卷 / 06期

基金：

中国国家自然科学基金;

关键词：

YZnAsO; LaZnAsO; chemical bonding; elastic properties; density-functional theory; generalized gradient approximation; Voigt; Reuss and Hill's approximations; 1ST-PRINCIPLES INVESTIGATIONS; ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; BASIC PHASES; LA-ND; SUPERCONDUCTORS; TEMPERATURE; RE; PN; GD;

D O I：

10.1016/S1003-6326(11)60869-8

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

The structural parameters, chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The GGA calculated structural parameters are in agreement with the experimental results. Population analysis suggests that the chemical bonding in YZnAsO and LaZnAsO can be classified as a mixture of ionic and covalent characteristic. Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill's approximations (VRH). The result shows that both YZnAsO and LaZnAsO are relatively soft materials exhibiting ductile behavior. The calculated polycrystalline elastic anisotropy result shows that LaZnAsO is more anisotropy in compressibility and YZnAsO is more anisotropy in shear.

引用

页码：1378 / 1382

页数：5

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