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Half metallic properties of LaSrVMoO 6
Author(s) -
Song Weiyu,
Wang Jing,
Meng Jian,
Wu Zhijian
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21499
Subject(s) - ferrimagnetism , magnetic moment , electron , condensed matter physics , moment (physics) , metal , electron magnetic dipole moment , spin magnetic moment , spin (aerodynamics) , materials science , chemistry , physics , magnetization , spin polarization , magnetic field , quantum mechanics , thermodynamics , metallurgy
The recent synthesized LaSrVMoO 6 was speculated to be compensated half metal, i.e., half metal with zero magnetic moment. Based on the experimental structure, our first principles study indicates that it is ferrimagnetic and half metallic with the magnetic moment 2.0 μ B when the electron correlation of Mo 4d electrons is larger than 2.72 eV. This indicates the strong electron correlation effect of Mo 4d electrons. Nonetheless, the obtained large magnetic moment (2.0 μ B ) contradicts with the experimental observed nearly zero magnetic moment. Although the large antisite defects of the experimental sample might be the reason to reduce the saturated magnetic moment, further physical insights need to be investigated. The spin‐orbit coupling effect has minor effect on the studied properties. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010