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

• Published in: Transactions of Nonferrous Metals Society of China Vol. 21; no. 6; pp. 1378 - 1382
• Main Authors: SHI, Yi-ming, YE, Shao-long
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2011
• Subjects: Anisotropy; Approximation; Arsenides; Bonding; chemical bonding; density-functional theory; Elastic constants; elastic properties; generalized gradient approximation; Intermetallics; LaZnAsO; Mathematical analysis; Oxides; Reuss and Hill's approximations; Voigt; YZnAsO; LaZnAsO; generalized gradient approximation; Voigt; Reuss and Hill's approximations; YZnAsO; chemical bonding; density-functional theory; elastic properties
• ISSN: 1003-6326
• DOI: 10.1016/S1003-6326(11)60869-8

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.