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Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4

Publication ,  Journal Article
Shabaev, A; Hoang, K; Papaconstantopoulos, DA; Mehl, MJ; Kioussis, N
Published in: Computational Materials Science
August 20, 2013

We present computational studies of the bulk properties and hydrogen vacancies in KBH4 using tight-binding (TB) calculations. The NRL-TB method was used to construct a TB Hamiltonian by fitting the density-functional theory (DFT) data for the electronic energies for the tetragonal and cubic phases of KBH4 as a function of volume. Our approach allows for computationally efficient calculations of phonon frequencies and elastic constants, mean-square displacements, and formation energies of hydrogen vacancies using the static and molecular dynamics modules of the NRL-TB code. We find that the results for the bulk properties and hydrogen vacancies given by TB calculations are comparable to those given by DFT calculations. © 2013 Elsevier B.V. All rights reserved.

Duke Scholars

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 20, 2013

Volume

79

Start / End Page

888 / 895

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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Shabaev, A., Hoang, K., Papaconstantopoulos, D. A., Mehl, M. J., & Kioussis, N. (2013). Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4. Computational Materials Science, 79, 888–895. https://doi.org/10.1016/j.commatsci.2013.06.055
Shabaev, A., K. Hoang, D. A. Papaconstantopoulos, M. J. Mehl, and N. Kioussis. “Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4.” Computational Materials Science 79 (August 20, 2013): 888–95. https://doi.org/10.1016/j.commatsci.2013.06.055.
Shabaev A, Hoang K, Papaconstantopoulos DA, Mehl MJ, Kioussis N. Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4. Computational Materials Science. 2013 Aug 20;79:888–95.
Shabaev, A., et al. “Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4.” Computational Materials Science, vol. 79, Aug. 2013, pp. 888–95. Scopus, doi:10.1016/j.commatsci.2013.06.055.
Shabaev A, Hoang K, Papaconstantopoulos DA, Mehl MJ, Kioussis N. Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4. Computational Materials Science. 2013 Aug 20;79:888–895.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 20, 2013

Volume

79

Start / End Page

888 / 895

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics