Bonding and elastic properties of superconducting MgB2

J. M. Osorio-Guillén; S. I. Simak; Y. Wang; B. Johansson; R. Ahuja

doi:10.1016/S0038-1098(02)00306-X

Bonding and elastic properties of superconducting MgB₂

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

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 (B_a and B_c, 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 language	English (US)
Pages (from-to)	257-262
Number of pages	6
Journal	Solid State Communications
Volume	123
Issue number	6-7
DOIs	https://doi.org/10.1016/S0038-1098(02)00306-X
State	Published - Aug 2002

All Science Journal Classification (ASJC) codes

General Chemistry
Condensed Matter Physics
Materials Chemistry

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10.1016/S0038-1098(02)00306-X

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title = "Bonding and elastic properties of superconducting MgB2",

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.",

author = "Osorio-Guill{\'e}n, \{J. M.\} and Simak, \{S. I.\} and Y. Wang and B. Johansson and R. Ahuja",

note = "Funding Information: We thank the Swedish Natural Science Research Council and the Swedish Foundation for Strategic Research through the Materials Consortium ATOMICS for financial support.",

year = "2002",

month = aug,

doi = "10.1016/S0038-1098(02)00306-X",

language = "English (US)",

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pages = "257--262",

journal = "Solid State Communications",

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TY - JOUR

T1 - Bonding and elastic properties of superconducting MgB2

AU - Osorio-Guillén, J. M.

AU - Simak, S. I.

AU - Wang, Y.

AU - Johansson, B.

AU - Ahuja, R.

N1 - Funding Information: We thank the Swedish Natural Science Research Council and the Swedish Foundation for Strategic Research through the Materials Consortium ATOMICS for financial support.

PY - 2002/8

Y1 - 2002/8

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0036685037

UR - https://www.scopus.com/pages/publications/0036685037#tab=citedBy

U2 - 10.1016/S0038-1098(02)00306-X

DO - 10.1016/S0038-1098(02)00306-X

M3 - Article

AN - SCOPUS:0036685037

SN - 0038-1098

VL - 123

SP - 257

EP - 262

JO - Solid State Communications

JF - Solid State Communications

IS - 6-7

ER -

Bonding and elastic properties of superconducting MgB₂

Abstract

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