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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
Author(s) -
Huang H. M.,
Luo S. J.,
Yao K. L.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046470
Subject(s) - condensed matter physics , antiferromagnetism , magnetic moment , ferromagnetism , density functional theory , magnetic semiconductor , lattice constant , density of states , materials science , electronic structure , electronic band structure , band gap , semiconductor , plane wave , zinc , chemistry , physics , computational chemistry , quantum mechanics , diffraction , metallurgy , optoelectronics
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.