
Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4
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
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Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics
Citation

Published In
DOI
ISSN
Publication Date
Volume
Start / End Page
Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics