Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations

被引：43
作者：
Yamada, Ikuya [1 ]
Takamatsu, Akihiko [2 ]
Ikeno, Hidekazu [2 ]
机构：
[1] Osaka Prefecture Univ, Grad Sch Engn, Dept Mat Sci, Sakai, Osaka, Japan
[2] Osaka Prefecture Univ, Org Res Promot, Res Ctr 21st Century, NanoSquare Res Inst, Sakai, Osaka, Japan
来源：
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS | 2018年 / 19卷 / 01期
基金：
日本学术振兴会;
关键词：
Bond valence sum; global instability index; DFT calculation; INITIO MOLECULAR-DYNAMICS; INTERSITE CHARGE-TRANSFER; TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; RNIO3; R; A-SITE; TRANSITIONS; 1ST-PRINCIPLES; EU; SM;
D O I：
10.1080/14686996.2018.1430449
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO(3)-type perovskite oxides and rationalize their relationship, proposing that the criteria for empirically unstable structures (GII > 0.2 valence unit) correspond to the difference in total energy of 50-200meV per formula unit.
引用
收藏
页码：101 / 107
页数：7
相关论文
共 44 条
  • [1] Proton conductivity and low temperature structure of In-doped BaZrO3
    Ahmed, I.
    Eriksson, S. -G.
    Ahlberg, E.
    Knee, C. S.
    Karlsson, M.
    Matic, A.
    Engberg, D.
    Borjesson, L.
    [J]. SOLID STATE IONICS, 2006, 177 (26-32) : 2357 - 2362
  • [2] STRUCTURE OF ORTHORHOMBIC SRZRO3 BY NEUTRON POWDER DIFFRACTION
    AHTEE, A
    AHTEE, M
    GLAZER, AM
    HEWAT, AW
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1976, 32 (DEC15): : 3243 - 3246
  • [3] High-pressure transitions and thermochemistry of MGeO3 (M=Mg, Zn and Sr) and Sr-silicates:: systematics in enthalpies of formation of A2+B4+O3 perovskites
    Akaogi, M
    Kojitani, H
    Yusa, H
    Yamamoto, R
    Kido, M
    Koyama, K
    [J]. PHYSICS AND CHEMISTRY OF MINERALS, 2005, 32 (8-9) : 603 - 613
  • [4] Metal-insulator transitions, structural and microstructural evolution of RNiO3 (R = Sm, Eu, Gd, Dy, Ho, Y) perovskites:: Evidence for room-temperature charge disproportionation in monoclinic HoNiO3 and YNiO3
    Alonso, JA
    Martínez-Lope, MJ
    Casais, MT
    Aranda, MAG
    Fernández-Díaz, MT
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (20) : 4754 - 4762
  • [5] [Anonymous], 2014, BOND VALENCES, DOI DOI 10.1007/978-3-642-54968-7
  • [6] Designed ferromagnetic, ferroelectric Bi2NiMnO6
    Azuma, M
    Takata, K
    Saito, T
    Ishiwata, S
    Shimakawa, Y
    Takano, M
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (24) : 8889 - 8892
  • [7] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [8] BOND-VALENCE PARAMETERS FOR SOLIDS
    BRESE, NE
    OKEEFFE, M
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1991, 47 : 192 - 197
  • [9] Recent Developments in the Methods and Applications of the Bond Valence Model
    Brown, Ian David
    [J]. CHEMICAL REVIEWS, 2009, 109 (12) : 6858 - 6919
  • [10] BOND-VALENCE PARAMETERS OBTAINED FROM A SYSTEMATIC ANALYSIS OF THE INORGANIC CRYSTAL-STRUCTURE DATABASE
    BROWN, ID
    ALTERMATT, D
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1985, 41 (AUG): : 244 - 247
12345