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DFT study of electronic and magnetic structure of perovskite and post-perovskite CaRhO3

✍ Scribed by Samir F. Matar; Gérard Demazeau; Alain Largeteau

Book ID
113913880
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
751 KB
Volume
12
Category
Article
ISSN
1293-2558

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Potential existence of post-perovskite nitrides; DFT studies of ThTaN3
✍ Samir F. Matar; Gérard Demazeau 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 559 KB

Within density functional theory, the equations of state for cubic perovskite (c-PV) and hypothetic orthorhombic perovskite (o-PV GdFeO 3 -type) and post-perovskite (PPV) forms of ThTaN 3 are obtained. The decreasing volume and stabilizing energy indicate pressure enabled transitions: c-PV -o-PV -PP