First-principles study on the electronic structures and magnetic properties of a diluted magnetic semiconductor Ba1−xKx(Zn1−yMny)2As2
作者： J.T. Yang , S.J. Luo , Y.C. Xiong
DOI: 10.1016/J.SOLIDSTATESCIENCES.2015.06.007
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摘要: Abstract Within Perdew-Burke-Ernzerhof generalized gradient approximation, first-principles calculations were performed to investigate the electronic structures and magnetic properties of II–II–V based DMS ( Ba , K )( Zn Mn ) 2 As with holes doped via (Ba 2+ 1+ replacements, spins isovalent (Zn substitutions. Compound BaZn is paramagnetic semiconductor a calculated band gap 0.28 eV. With Mn–Mn pair in different distances, 1− y = 0.03125) system shows antiferromagnetic behaviour caused by short-range superexchange interactions between localized ions. Holes introduced dopants lead metallic x drive toward ferromagnetism. The ferromagnetic coupling attributed long-range p − d exchange mediated itinerant holes. Competition interaction determines order system, competition dependent on both concentration distribution dopants.
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