# Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

## Abstract

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

- Authors:

- Department of Physics, Southern University and A and M College, Baton Rouge, Louisiana 70813 (United States)

- Publication Date:

- OSTI Identifier:
- 22305954

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; BORON; BORON PHOSPHIDES; CRYSTAL STRUCTURE; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ELECTRICAL PROPERTIES; EQUILIBRIUM; EV RANGE; FORECASTING; LATTICE PARAMETERS; LCAO METHOD; MASS; PRESSURE RANGE GIGA PA; TEMPERATURE RANGE 0273-0400 K; ZINC SULFIDES

### Citation Formats

```
Ejembi, J. I., Nwigboji, I. H., Franklin, L., Malozovsky, Y., Zhao, G. L., and Bagayoko, D., E-mail: diola-bagayoko@subr.edu.
```*Ab-initio calculations of electronic, transport, and structural properties of boron phosphide*. United States: N. p., 2014.
Web. doi:10.1063/1.4894692.

```
Ejembi, J. I., Nwigboji, I. H., Franklin, L., Malozovsky, Y., Zhao, G. L., & Bagayoko, D., E-mail: diola-bagayoko@subr.edu.
```*Ab-initio calculations of electronic, transport, and structural properties of boron phosphide*. United States. doi:10.1063/1.4894692.

```
Ejembi, J. I., Nwigboji, I. H., Franklin, L., Malozovsky, Y., Zhao, G. L., and Bagayoko, D., E-mail: diola-bagayoko@subr.edu. Sun .
"Ab-initio calculations of electronic, transport, and structural properties of boron phosphide". United States. doi:10.1063/1.4894692.
```

```
@article{osti_22305954,
```

title = {Ab-initio calculations of electronic, transport, and structural properties of boron phosphide},

author = {Ejembi, J. I. and Nwigboji, I. H. and Franklin, L. and Malozovsky, Y. and Zhao, G. L. and Bagayoko, D., E-mail: diola-bagayoko@subr.edu},

abstractNote = {We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.},

doi = {10.1063/1.4894692},

journal = {Journal of Applied Physics},

number = 10,

volume = 116,

place = {United States},

year = {Sun Sep 14 00:00:00 EDT 2014},

month = {Sun Sep 14 00:00:00 EDT 2014}

}