Bonding and elastic properties of superconducting MgB2

J. M. Osorio-Guillén, S. I. Simak, Yi Wang, B. Johansson, R. Ahuja

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Bonding and elastic properties of the recently discovered superconductor MgB2, have been studied from first-principles. Calculated lattice parameters, bulk modulus and its pressure derivative are in excellent agreement with the recently reported experimental data. Values of all independent elastic constants (c11, c12, c13, c33, and c55) as well as bulk moduli in the a and c directions (Ba and Bc, respectively) are predicted. Based on an analysis of the electron localization function we show that the bonding in the system is diverse and anisotropic. This explains the high anisotropy of the calculated elastic moduli, indicating that MgB2 should be rather brittle.

Original languageEnglish (US)
Pages (from-to)257-262
Number of pages6
JournalSolid State Communications
Volume123
Issue number6-7
DOIs
StatePublished - Aug 1 2002

Fingerprint

bulk modulus
elastic properties
Elastic moduli
lattice parameters
modulus of elasticity
Elastic constants
anisotropy
Superconducting materials
Lattice constants
Anisotropy
Derivatives
electrons
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

Osorio-Guillén, J. M., Simak, S. I., Wang, Y., Johansson, B., & Ahuja, R. (2002). Bonding and elastic properties of superconducting MgB2 Solid State Communications, 123(6-7), 257-262. https://doi.org/10.1016/S0038-1098(02)00306-X
Osorio-Guillén, J. M. ; Simak, S. I. ; Wang, Yi ; Johansson, B. ; Ahuja, R. / Bonding and elastic properties of superconducting MgB2 In: Solid State Communications. 2002 ; Vol. 123, No. 6-7. pp. 257-262.
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Osorio-Guillén, JM, Simak, SI, Wang, Y, Johansson, B & Ahuja, R 2002, 'Bonding and elastic properties of superconducting MgB2 ', Solid State Communications, vol. 123, no. 6-7, pp. 257-262. https://doi.org/10.1016/S0038-1098(02)00306-X

Bonding and elastic properties of superconducting MgB2 . / Osorio-Guillén, J. M.; Simak, S. I.; Wang, Yi; Johansson, B.; Ahuja, R.

In: Solid State Communications, Vol. 123, No. 6-7, 01.08.2002, p. 257-262.

Research output: Contribution to journalArticle

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