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Electronic structure of magnesium diboride and related compounds
Author(s) -
Paduani C.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301894
Subject(s) - fermi level , boron , magnesium diboride , crystallography , covalent bond , electronic structure , standard enthalpy of formation , density functional theory , materials science , chemistry , computational chemistry , condensed matter physics , superconductivity , physics , critical current , organic chemistry , quantum mechanics , electron
The electronic structure of AlB 2 ‐type diborides and related compounds has been investigated in first‐principles calculations with the molecular cluster discrete variational method. For MgB 2 was studied the effect of the lattice relaxation on the total density of states at the Fermi energy ( N ( ϵ F )). The results indicated that a contraction of about 2% in the lattice spacings a and c can lead to a slight increase of N ( ϵ F ) for boron. In the MB 2 diborides, M = Al, Ti, V, Cr, Zr, Nb, Mo and Ta, the largest contributions to N ( ϵ F ) is observed for Cr, Mo and Nb. TiB 2 possess the highest chemical stability in the series. The electronic specific heat coefficient γ also is calculated for the diborides. The method is employed to obtain the partial B2p contribution to the total DOS at the Fermi level with the introduction of a monolayer of solute atoms as a substitution for Mg atoms of Na, Al, Ca, Ti, V, Cr, Zr, Nb, Mo and Ta in layered superstructures … /M/B 2 /Mg/B 2 / … . A stronger covalent bonding between boron atoms is identified in these cases. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)