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
收藏
页数：13
相关论文
共 50 条
  • [41] First-principles study of indium nitride monolayers doped with alkaline earth metals
    Nguyen, Duy Khanh
    Ha, Chu Viet
    Hong Gam, Le
    Guerrero-Sanchez, J.
    Hoat, D. M.
    RSC ADVANCES, 2023, 13 (48) : 33634 - 33643
  • [42] First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites
    Lang, Li
    Yang, Ji-Hui
    Liu, Heng-Rui
    Xiang, H. J.
    Gong, X. G.
    PHYSICS LETTERS A, 2014, 378 (03) : 290 - 293
  • [43] ALKALINE-EARTH METAL THIOINDATES
    IVANOVEMIN, BN
    IVLIEVA, VI
    FILATENKO, LA
    ZAITSEV, BE
    KAZIEV, GZ
    SARABIYA, MG
    ZHURNAL NEORGANICHESKOI KHIMII, 1984, 29 (08): : 1960 - 1963
  • [44] First-principles study of the cubic perovskites BiMO3 (M=Al, Ga, In, and Sc)
    Wang, Hai
    Wang, Biao
    Li, Qingkun
    Zhu, Zhenye
    Wang, Rui
    Woo, C. H.
    PHYSICAL REVIEW B, 2007, 75 (24)
  • [45] Alkaline-earth and Rare-earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-principles Calculations and EXAFS
    Honda, Atsushi
    Higai, Shin'ichi
    Okamoto, Takafumi
    Inoue, Noriyuki
    Motoyoshi, Yasuhiro
    Wada, Nobuyuki
    Takagi, Hiroshi
    ELECTROCERAMICS IN JAPAN XIV, 2011, 485 : 23 - 26
  • [46] Improving stability, mechanical and electronic properties of pentadiamond by doping with alkali or alkaline-earth metals: A first-principles investigation
    He, Xuchu
    Zhou, Yi
    Sun, Yuanyuan
    Wang, Yang
    DIAMOND AND RELATED MATERIALS, 2024, 144
  • [47] Promoting alkali and alkaline-earth metals on MgO for enhancing CO2 capture by first-principles calculations
    Kim, Kiwoong
    Han, Jeong Woo
    Lee, Kwang Soon
    Lee, Won Bo
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (45) : 24818 - 24823
  • [48] First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5
    Tran Phan Thuy Linh
    Sakaue, Mamoru
    Aspera, Susan Menez
    Alaydrus, Musa
    Wungu, Triati Dewi Kencana
    Nguyen Hoang Linh
    Kasai, Hideaki
    Mohri, Takahiro
    Ishihara, Tatsumi
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (25)
  • [49] First-principles study of cubic Bi pyrochlores
    Hinojosa, Beverly Brooks
    Nino, Juan C.
    Asthagiri, Aravind
    PHYSICAL REVIEW B, 2008, 77 (10)
  • [50] First-principles study of the alkali earth metal atoms adsorption on graphene
    Sun, Minglei
    Tang, Wencheng
    Ren, Qingqiang
    Wang, Sake
    JinYu
    Du, Yanhui
    Zhang, Yajun
    APPLIED SURFACE SCIENCE, 2015, 356 : 668 - 673
12345