Ground State Structure of BaFeO₃: Density Functional Theory Calculations

Using density functional theory calculations, the ground state structure of BaFeO₃ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to calculate the formation enthalpy. The formation enthalpies reveal that cubic is the most stable structure of BFO. Small energy difference between the cubic and tetragonal suggests a possible tetragonal BFO. Ferromagnetic (FM) and anitiferromagnetic (AFM) coupling between the Fe atoms show that all the striochmetric BFO are FM. The energy difference between FM and AFM shows room temperature ferromagnetism in cubic BFO in agreement with the experimental work. The LSDA-calculated electronic structures are metallic in all studied crystallographic phases of BFO. Calculations including the Hubbard potential U, i.e. LSDA + U, show that all phases of BFO are half-metallic consistent with the integer magnetic moments. The presence of half-metallicity is discussed in terms of electronic band structures of BFO.