Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
نویسندگان
چکیده
منابع مشابه
Ab initio study of antiferroelectric PbZrO3 (001) surfaces
We have carried out first-principles totalenergy calculations of bulk and (001) surfaces of PbZrO3. The ground state for bulk PbZrO3 is determined to be the antiferroelectric orthorhombic phase, with the ferroelectric rhombohedral and paraelectric cubic phases being 0.14 and 0.39 eV per formula unit higher in energy, respectively. PbOand ZrO2-terminated (001) surfaces, either clean or when hydr...
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ژورنال
عنوان ژورنال: Crystals
سال: 2020
ISSN: 2073-4352
DOI: 10.3390/cryst10090745