# Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations

## Abstract

Using density functional theory calculations, the ground state structure of BaFeO{sub 3} (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.

- Authors:

- Quaid-i-Azam University, Department of Physics (Pakistan)

- Publication Date:

- OSTI Identifier:
- 22774118

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Superconductivity and Novel Magnetism

- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 2; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BARIUM COMPOUNDS; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERRITES; FERROMAGNETISM; FORMATION HEAT; GROUND STATES; MAGNETIC MOMENTS; METALLICITY; ORTHORHOMBIC LATTICES; TEMPERATURE RANGE 0273-0400 K; TETRAGONAL LATTICES; TRIGONAL LATTICES

### Citation Formats

```
Rahman, Gul, and Sarwar, Saad.
```*Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations*. United States: N. p., 2018.
Web. doi:10.1007/S10948-017-4223-1.

```
Rahman, Gul, & Sarwar, Saad.
```*Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations*. United States. doi:10.1007/S10948-017-4223-1.

```
Rahman, Gul, and Sarwar, Saad. Thu .
"Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations". United States. doi:10.1007/S10948-017-4223-1.
```

```
@article{osti_22774118,
```

title = {Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations},

author = {Rahman, Gul and Sarwar, Saad},

abstractNote = {Using density functional theory calculations, the ground state structure of BaFeO{sub 3} (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.},

doi = {10.1007/S10948-017-4223-1},

journal = {Journal of Superconductivity and Novel Magnetism},

issn = {1557-1939},

number = 2,

volume = 31,

place = {United States},

year = {2018},

month = {2}

}