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Spin‐polarized energy bands in antiferromagnetic MnO
Author(s) -
Wilson Timothy M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560020727
Subject(s) - antiferromagnetism , condensed matter physics , electronic band structure , spin (aerodynamics) , band gap , non blocking i/o , insulator (electricity) , conduction band , chemistry , atomic physics , physics , electron , quantum mechanics , biochemistry , optoelectronics , thermodynamics , catalysis
Abstract The energy band structure of MnO has been calculated using a spin‐polarized augmented‐plane‐wave procedure. It is a well‐known fact that this compound is both an insulator and antiferromagnetic for T < 122°K. The calculated bands confirm this. The energy gap between the valence and conduction bands is about 0.2 Ry or 2.7 eV. The separation between the filled and empty d bands is about 0.6 Ry, which is approximately the same as the exchange splitting between the spin‐up and spin‐down d levels that resulted when a spin‐polarized Hartree‐Fock‐Slater calculation was made on the Mn 2+ ion. It is felt that this procedure will provide a promising starting point from which a fundamental understanding of the energy band structure of some of the other insulating antiferromagnets, in particular NiO, can be achieved.