New Low-Energy Crystal Structures in ZrO2 and HfO2

被引：19
|
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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页数：4
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