Half-metallic ferromagnetism in Ga1-xCoxP (x = 0.125, 0.25, 0.75, and 1) alloys: An ab-initio study

被引:2
|
作者
Benbouchi, Nacera [1 ,2 ]
Monir, Mohammed El Amine [1 ]
Dahou, Fatima Zohra [1 ,3 ]
Bahnes, Aicha [4 ]
Laref, Amel [5 ]
机构
[1] Mustapha Stambouli Univ Mascara, Fac Exact Sci, BP 305, Mascara 29000, Algeria
[2] Mustapha Stambouli Univ Mascara, LPQ3M, BP 305, Mascara 29000, Algeria
[3] Univ Oran 1 Ahmed Benbella, Lab LPCMME, BP 1524 EL MNaouer, Oran 31000, Algeria
[4] Univ Abdelhamid Ibn Badis Mostaganem, Lab Elaborat & Caracterisat Physicomed Met Mat EC, Mostaganem 27000, Algeria
[5] King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia
关键词
Ga1-xCoxP alloys; Electronic nature; Half-metallic character; Magnetic properties; Hubbard potential; ROOM-TEMPERATURE;
D O I
10.1016/j.rinp.2021.104118
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
III-V compounds belong to one of the most used materials in the technological applications. The doping of transition metals can induce magnetic properties in III-V for the use in spintronics applications. Effect of Co doping with different concentrations (0.125, 0.25, 0.75, and 1) on the physical properties of GaP is investigated using the spin dependent density functional theory. The equilibrium structural parameters such as the lattice constant (a(0)), the bulk modulus (B-0) and the first pressure-derivative of the bulk modulus (B') are optimized for all these alloys. The calculations of the electronic properties for the Ga1-xCoxP alloys at their equilibrium lattice parameters disclose that all Ga0.875Co0.125P, Ga0.75Co0.25P, Ga0.25Co0.75P, and CoP alloys are complete half-metallic materials. The magnetic properties show that the total magnetic moment for all Ga0.875Co0.125P, Ga0.75Co0.25P, Ga0.25Co0.75P, and CoP alloys has integer value. The p-d hybridization reduces the atomic magnetic moment of Co atom from its free space charge value of 2 mu(B) and creates weak local magnetic moments on the nonmagnetic Ga and P sites. Furthermore, the s(p)-d exchange coupling constants N-0 alpha and N-0 beta constants are computed to understand role of exchange splitting process in conduction and valence bands. The high spin polarization and originating the ferromagnetism in GaP by the doping of Co can be valuable systems for the use in spin based applications in various electronic devices.
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页数:12
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