Strain‐ and correlation‐induced half‐metallic ferromagnetism in orthorhombic BaFeO3. Issue 2 (28th September 2015)

• Record Type: Journal Article
• Authors: Rahman, Gul; Sarwar, Saad
• Is Part Of: Physica status solidi. Volume 253:Issue 2(2016)
• Page Start: 329
• Page End: 334
• Publication Date: 2015-09-28
• Subjects: computational physics -- Density functional theory -- electronic phase transitions -- strongly correlated electron systems; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201552417
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract: Using first‐principles calculations, the electronic and magnetic properties of orthorhombic BaFeO 3 (BFO) are investigated with the local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume, BFO has a lower energy in the ferromagnetic state as compared with the antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain ( ∼ 25 % ), BFO shows half‐metallic behavior consistent with the integer magnetic moment of 4.0 μ B fu − 1 mainly caused by the t 2 g and e g electrons of Fe. Including a Hubbard‐like contribution U (LSDA + U ) on Fe d states induced half‐metallic behavior without external strain, which indicates that U can be used to tune the electronic structure of BFO. The magnetic moments remained robust against ∼ 10 % compressive and tensile strain. At large compressive (tensile) strain, the half‐metallicity of BFO is mainly destroyed by the Fe‐ d (O‐ p ) electrons, in agreement with the noninteger value of the magnetic moments of BFO.