New Low-Energy Crystal Structures in ZrO2 and HfO2

被引：18
作者：
Kersch, Alfred [1 ]
Falkowski, Max [1 ]
机构：
[1] Munich Univ Appl Sci, Dept Appl Sci & Mechatron, Lothstr 34, D-80539 Munich, Germany
来源：
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2021年 / 15卷 / 05期
关键词：
antiferroelectricity; ZrO2; HfO2; ferroelectricity; structure predictions;
D O I：
10.1002/pssr.202100074
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
From first principles, the energy and volume of metastable phases of ZrO2 and HfO2 are calculated. At low energy, two inequivalent, nonpolar, orthorhombic phases of the same space group Pbca number P61 are found.
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共 18 条
  • [1] Bilbao crystallographic server: I. Databases and crystallographic computing programs
    Aroyo, MI
    Perez-Mato, JM
    Capillas, C
    Kroumova, E
    Ivantchev, S
    Madariaga, G
    Kirov, A
    Wondratschek, H
    [J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2006, 221 (01): : 15 - 27
  • [2] Barabash SV, 2017, J COMPUT ELECTRON, V16, P1227, DOI 10.1007/s10825-017-1077-5
  • [3] Ab initio molecular simulations with numeric atom-centered orbitals
    Blum, Volker
    Gehrke, Ralf
    Hanke, Felix
    Havu, Paula
    Havu, Ville
    Ren, Xinguo
    Reuter, Karsten
    Scheffler, Matthias
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (11) : 2175 - 2196
  • [4] Ferroelectricity in hafnium oxide thin films
    Boescke, T. S.
    Mueller, J.
    Braeuhaus, D.
    Schroeder, U.
    Boettger, U.
    [J]. APPLIED PHYSICS LETTERS, 2011, 99 (10)
  • [5] Ab initio interphase characteristics in HfO2 and ZrO2 and nucleation of the polar phase
    Falkowski, Max
    Kersch, Alfred
    [J]. APPLIED PHYSICS LETTERS, 2021, 118 (03)
  • [6] Pseudopotentials for high-throughput DFT calculations
    Garrity, Kevin F.
    Bennett, Joseph W.
    Rabe, Karin M.
    Vanderbilt, David
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2014, 81 : 446 - 452
  • [7] The ABINIT project: Impact, environment and recent developments
    Gonze, Xavier
    Amadon, Bernard
    Antonius, Gabriel
    Arnardi, Frederic
    Baguet, Lucas
    Beuken, Jean-Michel
    Bieder, Jordan
    Bottin, Francois
    Bouchet, Johann
    Bousquet, Eric
    Brouwer, Nils
    Bruneval, Fabien
    Brunin, Guillaume
    Cavignac, Theo
    Charraud, Jean-Baptiste
    Chen, Wei
    Cote, Michel
    Cottenier, Stefaan
    Denier, Jules
    Geneste, Gregory
    Ghosez, Philippe
    Giantomassi, Matteo
    Gillet, Yannick
    Gingras, Olivier
    Hamann, Donald R.
    Hautier, Geoffroy
    He, Xu
    Helbig, Nicole
    Holzwarth, Natalie
    Jia, Yongchao
    Jollet, Francois
    Lafargue-Dit-Hauret, William
    Lejaeghere, Kurt
    Marques, Miguel A. L.
    Martin, Alexandre
    Martins, Cyril
    Miranda, Henrique P. C.
    Naccarato, Francesco
    Persson, Kristin
    Petretto, Guido
    Planes, Valentin
    Pouillon, Yann
    Prokhorenko, Sergei
    Ricci, Fabio
    Rignanese, Gian-Marco
    Romero, Aldo H.
    Schmitt, Michael Marcus
    Torrent, Marc
    van Setten, Michiel J.
    Van Troeye, Benoit
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2020, 248
  • [8] Pathways towards ferroelectricity in hafnia
    Huan, Tran Doan
    Sharma, Vinit
    Rossetti, George A., Jr.
    Ramprasad, Rampi
    [J]. PHYSICAL REVIEW B, 2014, 90 (06)
  • [9] Scale-free ferroelectricity induced by flat phonon bands in HfO2
    Lee, Hyun-Jae
    Lee, Minseong
    Lee, Kyoungjun
    Jo, Jinhyeong
    Yang, Hyemi
    Kim, Yungyeom
    Chae, Seung Chul
    Waghmare, Umesh
    Lee, Jun Hee
    [J]. SCIENCE, 2020, 369 (6509) : 1343 - +
  • [10] The origin of ferroelectricity in Hf1-xZrxO2: A computational investigation and a surface energy model
    Materlik, R.
    Kuenneth, C.
    Kersch, A.
    [J]. JOURNAL OF APPLIED PHYSICS, 2015, 117 (13)
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