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Title: Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions ofmore » validity of DFT, as done by the BZW-EF method.« less
Authors:
 [1] ;  [2] ;  [2] ; ORCiD logo [2]
  1. Southern Univ. and A&M College, Baton Rouge, LA (United States). Dept. of Mathematics, Physics, and Science and Mathematics Education; Univ. of Texas, El Paso (Texas). Computational Science Program
  2. Southern Univ. and A&M College, Baton Rouge, LA (United States). Dept. of Mathematics, Physics, and Science and Mathematics Education
Publication Date:
Grant/Contract Number:
NA0001861; NA0002630; EPS-1003897; (2010-15)-RII-SUBR; HRD-1002541
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 120; Journal Issue: 14; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Southern Univ. and A&M College, Baton Rouge, LA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); Louisiana Board of Regents; National Science Foundation (NSF); Ebonyi State Government of Nigeria
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Condensed matter electronic structure; Condensed matter properties; Crystallography; Electronic transport; Conduction bands; Semiconductors; Linear algebra; III-V semiconductors; Lattice constants; Basis sets
OSTI Identifier:
1425837

Nwigboji, Ifeanyi H., Malozovsky, Yuriy, Franklin, Lashounda, and Bagayoko, Diola. Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs). United States: N. p., Web. doi:10.1063/1.4964421.
Nwigboji, Ifeanyi H., Malozovsky, Yuriy, Franklin, Lashounda, & Bagayoko, Diola. Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs). United States. doi:10.1063/1.4964421.
Nwigboji, Ifeanyi H., Malozovsky, Yuriy, Franklin, Lashounda, and Bagayoko, Diola. 2016. "Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)". United States. doi:10.1063/1.4964421. https://www.osti.gov/servlets/purl/1425837.
@article{osti_1425837,
title = {Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)},
author = {Nwigboji, Ifeanyi H. and Malozovsky, Yuriy and Franklin, Lashounda and Bagayoko, Diola},
abstractNote = {Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.},
doi = {10.1063/1.4964421},
journal = {Journal of Applied Physics},
number = 14,
volume = 120,
place = {United States},
year = {2016},
month = {10}
}