Half metallic ferromagnetism in gallium and zinc doped chromium phosphide: First principles calculations

The electronic and magnetic properties of CrP doped with Ga and Zn are reported by the electronic band structure calculations using full potential linearized augmented plane wave (FP-LAPW) method. CrP is found to be stable in zinc blende (zb) structure. CrP exhibits metallic characteristics at the l...

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Bibliographic Details
Published in:Materials chemistry and physics 2018-01, Vol.203, p.65-72
Main Authors: Lone, Ikram Un Nabi, Sirajuddeen, M. Mohamed Sheik
Format: Article
Language:English
Subjects:
Ab-initio
Band structure
Band structure of solids
Chromium
DFT
Doping
Electronic
Ferromagnetic phases
Ferromagnetism
First principles
Gallium
Half-metallic ferromagnetism
Lattice parameters
Magnetic
Magnetic moments
Magnetic properties
Magnetism
Mathematical analysis
Phosphides
Polarization (spin alignment)
Zinc
Zincblende
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Summary:The electronic and magnetic properties of CrP doped with Ga and Zn are reported by the electronic band structure calculations using full potential linearized augmented plane wave (FP-LAPW) method. CrP is found to be stable in zinc blende (zb) structure. CrP exhibits metallic characteristics at the lattice constant of 5.522 Å as the electronic bands cross the Fermi level (EF) in both the spin channels. Doping Ga and Zn in the metallic supercell of CrP separately in 12.5% doping concentration, the compounds Cr0.875PGa0.125 and Cr0.875PZn0.125 are formed. These compounds are also found to be stable in the ferromagnetic phase. The compounds Cr0. 875PGa0.125 and Cr0.875PZn0.125 exhibit HMF. The 4p bands of Ga near the EF in Cr0.875PGa0.125 exhibits half-metallic ferromagnetism. The 3d bands of Zn exhibit half-metallic ferromagnetism in Cr0.875PZn0.125 as the bands at the EF are pushed apart. It is observed that both the compounds exhibit 100% spin polarization at the EF in the minority spin channel. In Cr0.875PGa0.125, the total spin magnetic moment is found to be greater than that in Cr0.875PZn0.125. •First principles calculations of CrP is performed.•The DOS and Band structure of CrP exhibit metallic character.•Doping Ga and Zn in CrP exhibit HMF.•Ferromagnetic zinc blende structure is predicted to be stable.•Magnetic moment of Cr0.875PGa0.125 is greater than that of Cr0.875PZn0.125.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2017.09.058