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

Author:

Lamichhane Aneer,Ravindra N MORCID

Abstract

Abstract 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.

Publisher

IOP Publishing

Subject

General Physics and Astronomy

Reference68 articles.

1. Synthesis, properties, and applications of perovskite—phase metal oxide nanostructures;Mao;Material Matters,2010

2. Half-metallic ferromagnetism in PrMnO 3 perovskite from first principles calculations;Bouadjemi;Solid State Commun.,2013

3. Perovskites: Solar cells and engineering applications-materials and device developments;Petrović;Sol. Energy,2015

4. Superconductivity in rare earth cuprate perovskites;Schneemeyer;Mater. Res. Bull.,1987

5. Perovskite ferroelectrics go metal free;Li;Science,2018

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3