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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
January 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. © 2002 The American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2002

Volume

65

Issue

13

Start / End Page

1 / 7

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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), 1–7. https://doi.org/10.1103/PhysRevB.65.134101
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 (January 1, 2002): 1–7. https://doi.org/10.1103/PhysRevB.65.134101.
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 Jan 1;65(13):1–7.
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, Jan. 2002, pp. 1–7. Scopus, doi:10.1103/PhysRevB.65.134101.
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 Jan 1;65(13):1–7.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2002

Volume

65

Issue

13

Start / End Page

1 / 7

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences