A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides

• 作者: Ghous Narejo Warren F. Perger
• 来源期刊: 应用数学(英文)
• 学科: 化学
• 关键词: COUPLING SPIN STRAIN
• 年，卷（期）: 2013,（9）
• 页码范围: 1320-1325
• 页数: 6页
• 分类号: O6

摘要

The ab-initio computational techniques are employed to extract the coupling between the electronic structure and magnetic properties for a wide variety of transition metal oxides. Optimized crystalline structures are computed by employing Hartree Fock (HF) and Density Functional Theory (DFT) techniques. The hydrostatic pressure is employed upon the optimized cubic crystalline structures of BaScO3, BaTiO3, BaVO3, BaCrO3, BaMnO3 and BaFeO3 to extract the coupling between the electronic structures and magnetic properties originating due to electron spin polarizations.