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Home > Issues > Volume 12 (2007) > No.3(pp.93-132)
Electronic Structure and Magnetism of CrP/SrBi Interface: A First Principles Study
Journal of Magnetics, Volume 12, Number 3, 30 Sep 2007, Pages 93-96
Beata Bialek(Department of Physics, Inha University), Jae-Il Lee* (Department of Physics, Inha University)
We investigated the electronic structure and magnetic properties of zinc-blende CrP/SrBi interface by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. It is found that the half-metallicity is destroyed when the two half-metals are in contact. Magnetic moments of the atoms forming the supercell differ considerably from the respective values obtained for the bulk structures of the two materials. Cr atoms being and not being in contact with Bi atoms have magnetic moment 3.43 and 2.69µB , respectively. Bi atoms lose their majority electrons which results in their negative polarization. Alkaline Sr atoms are very weakly negatively polarized. The spin distribution within the supercell is such that well separated regions of positive and negative polarization are seen, especially around the layer of P atoms being in contact with the layer of Sr atoms
Keywords: zinc-blende structured half-metal; interface; electronic structure and magnetism
DOI: 10.4283/JMAG.2007.12.3.93
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