First-principles study of cubic alkaline-earth metal zirconate perovskites

被引：10

作者：

Lamichhane, Aneer ^{[1
]}

Ravindra, N. M. ^{[1
]}

机构：

[1] New Jersey Inst Technol, Interdisciplinary Program Mat Sci & Engn, Newark, NJ 07102 USA

来源：

JOURNAL OF PHYSICS COMMUNICATIONS | 2021年 / 5卷 / 03期

关键词：

zirconate perovskites; structural properties; elastic properties; electronic properties; first principles study; GENERALIZED GRADIENT APPROXIMATION; AB-INITIO CALCULATIONS; OPTICAL-PROPERTIES; CERAMICS; BAZRO3; GAP;

D O I：

10.1088/2399-6528/abe9fd

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Zirconate perovskites are known for their ionic conductivity. First principles study are performed to analyze the structural, elastic, electronic and optical properties of zirconate perovskites. The effects of alkaline earth metal cation substitution on their overall properties are further investigated. The calculations are performed using the projector augmented wave (PAW) within GGA-PBE and HSE06 formalism. The obtained results not only predict the properties in accord with the experimental ones, but also compare the efficacy of these two functionals.

引用

页数：13

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