First-principles study on the electronic structure of dilute magnetic semiconductor Ga1−xCrxP in zinc-blende phase

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) Ga1−xCrxP in zinc‐blende phase. The calcula...

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Bibliographic Details
Published in:Physica Status Solidi (b) 2011-05, Vol.248 (5), p.1258-1263
Main Authors: Huang, H. M., Luo, S. J., Yao, K. L.
Format: Article
Language:English
Subjects:
Band structure of solids
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Density functional theory
dilute magnetic semiconductors
Dilution
electron density of states
Electron density of states and band structure of crystalline solids
Electron states
Electronics
Exact sciences and technology
GaCrP
Lattice parameters
Magnetic properties and materials
Magnetic semiconductors
Mathematical analysis
Physics
Plane waves
Semiconductor compounds
Studies of specific magnetic materials
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Summary: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) Ga1−xCrxP 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. Ga1−xCrxP 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 Ga1−xCrxP as a function of lattice constant is also discussed.
ISSN:0370-1972
1521-3951
1521-3951
DOI:10.1002/pssb.201046470