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New Low‐Energy Crystal Structures in ZrO2 and HfO2
Physica Status Solidi-Rapid Research Letters ( IF 2.8 ) Pub Date : 2021-03-23 , DOI: 10.1002/pssr.202100074
Alfred Kersch 1 , Max Falkowski 1
Affiliation  

From first principles, the energy and volume of metastable phases of ZrO 2 and HfO 2 are calculated. At low energy, two inequivalent, nonpolar, orthorhombic phases of the same space group Pbca number P61 are found.

中文翻译:

ZrO2和HfO2中的新低能晶体结构

从第一原理出发,亚稳相的能量和体积 氧化锆 2个 氧化f 2个 被计算。在低能量下,发现了两个相同的空间群Pbca编号P61的不等价,非极性,正交相。
更新日期:2021-05-17
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