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 - http://www.scopus.com/inward/record.url?scp=0036685037&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036685037&partnerID=8YFLogxK
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 -