First-principles study on the electronic structure of dilute magnetic semiconductor Ga(1-x)Cr(x)P in zinc-blende phase

Physica Status Solidi B-Basic Research, 2011, 248(5): 1258-1263.

First-principles study on the electronic structure of dilute magnetic semiconductor Ga(1-x)Cr(x)P in zinc-blende phase

Keywords： dilute magnetic semiconductors;density functional theory;electron;density of states;GaCrP;half-metallic ferromagnets;heusler alloys;doped gap;spin;gaas;ge;al;si

We employ the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory (DFT) in order to investigate the structural, electronic, and magnetic properties of ordered dilute magnetic semiconductor (DMS) Ga(1-x)Cr(x)P in zinc-blende phase. The calculated electronic band structures and density of states of these DMSs are discussed. The results show that the ferromagnetic states are more favorable in energy than antiferromagnetic states. Ga(1-x)Cr(x)P for x = 0.125, 0.25, and 0.50 exhibits half-metallic (HM) characteristic with integral magnetic moment, and the sensitivity of half-metallicity of Ga(1-x)Cr(x)P as a function of lattice constant is also discussed. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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First-principles study on the electronic structure of dilute magnetic semiconductor Ga(1-x)Cr(x)P in zinc-blende phase

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