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Tight-binding calculations of the band structure and total energies of the various phases of magnesium

Publication ,  Journal Article
Gotsis, HJ; Papaconstantopoulos, DA; Mehl, MJ
Published in: Physical Review B - Condensed Matter and Materials Physics
April 1, 2002

Tight-binding calculations for Mg in a variety of crystal structures are reported using the nonorthogonal tight-binding model with parameters selected to fit accurately first-principles results. These parameters correctly predict hcp to be the stable crystal structure. We have calculated electronic properties (band structure and density of states), elastic constants, phonon frequencies at high-symmetry points, surface energies, surface electronic structure, stacking fault energies, the energy of a small cubic cluster, and finally, dynamical properties. We find good agreement with previous calculations and experiment.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

April 1, 2002

Volume

65

Issue

13

Start / End Page

1341011 / 1341017
 

Citation

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ICMJE
MLA
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Gotsis, H. J., Papaconstantopoulos, D. A., & Mehl, M. J. (2002). Tight-binding calculations of the band structure and total energies of the various phases of magnesium. Physical Review B - Condensed Matter and Materials Physics, 65(13), 1341011–1341017.
Gotsis, H. J., D. A. Papaconstantopoulos, and M. J. Mehl. “Tight-binding calculations of the band structure and total energies of the various phases of magnesium.” Physical Review B - Condensed Matter and Materials Physics 65, no. 13 (April 1, 2002): 1341011–17.
Gotsis HJ, Papaconstantopoulos DA, Mehl MJ. Tight-binding calculations of the band structure and total energies of the various phases of magnesium. Physical Review B - Condensed Matter and Materials Physics. 2002 Apr 1;65(13):1341011–7.
Gotsis, H. J., et al. “Tight-binding calculations of the band structure and total energies of the various phases of magnesium.” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 13, Apr. 2002, pp. 1341011–17.
Gotsis HJ, Papaconstantopoulos DA, Mehl MJ. Tight-binding calculations of the band structure and total energies of the various phases of magnesium. Physical Review B - Condensed Matter and Materials Physics. 2002 Apr 1;65(13):1341011–1341017.

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

April 1, 2002

Volume

65

Issue

13

Start / End Page

1341011 / 1341017