Zinc-blende CaP, CaAs and CaSb as half-metals: A new route to magnetism in calcium compounds

2004/02/26 by Geshi, Masaaki, Kusakabe, Koichi, Tsukamoto, Hidekazu +1
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.cond-mat/0402641

Abstract

Existence of ferromagnetism in bulk calcium compounds is discovered theoretically. First-principles calculations of calcium phosphide, calcium arsenide and calcium antimonide in the zinc-blende structure have been performed to show the half-metallic ground state in each optimized stable structure. Magnetism comes from spin-polarization of electrons in p-orbitals of P, As or Sb and d-orbitals of calcium atoms. The half-metallicity is analogous to the half-metallic zinc-blende compounds, \it e.g. CrAs or CrSb, but the predicted compounds become ferromagnetic without transition metals. In (In_1-xCa_x)Sb, the magnetism remains to be stable in a range of the doping rate (x>0.8).

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