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Theoretical investigation on the magnetic and electronic properties of Sr 2 BMoO 6 (B = Fe, Co)
Author(s) -
Xiang H. P.,
Wu Z. J.,
Meng J.
Publication year - 2005
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.200440028
Subject(s) - tetragonal crystal system , ferrimagnetism , condensed matter physics , density functional theory , metal , band gap , materials science , electronic band structure , chemistry , crystal structure , crystallography , computational chemistry , magnetic field , magnetization , physics , metallurgy , quantum mechanics
Sr 2 FeMoO 6 and Sr 2 CoMoO 6 were studied by use of density functional theory. For tetragonal and cubic Sr 2 FeMoO 6 , band structure and density of states show a slightly different pattern. Both crystal systems are ferrimagnetic and half‐metallic, in agreement with previous theoretical studies by diverse methods. Energy calculation indicates that the tetragonal phase is more stable than its cubic analogue by 43 meV. The energy gap in the up‐spin channel is an indirect one with band gap 0.80 eV in tetragonal and 0.85 eV in cubic. For Sr 2 CoMoO 6 , half‐metallic is obtained (with an energy gap 1.30 eV in the un‐spin channel), in agreement with previous theoretical study at LSDA level (half‐metallic), but in contrast to the experiment and theoretical study at LSDA+U level in which insulator was obtained. The overlap bond population of Mo–O bond in both compounds is nearly two times larger than that of Fe(Co)–O bond, indicating that Mo–O bond has stronger bond covalency. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)