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Ground State Structure of BaFeO3: Density Functional Theory Calculations

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Abstract

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.

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Acknowledgment

We acknowledge the National Centre for Physics (NCP) Islamabad, Pakistan, for providing computing facilities.

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Authors and Affiliations

  1. Department of Physics, Quaid-i-Azam University, Islamabad, 45320, Pakistan

    Gul Rahman & Saad Sarwar

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  1. Gul Rahman
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  2. Saad Sarwar
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Correspondence to Gul Rahman.

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Rahman, G., Sarwar, S. Ground State Structure of BaFeO3: Density Functional Theory Calculations. J Supercond Nov Magn 31, 413–418 (2018). https://doi.org/10.1007/s10948-017-4223-1

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