Effect of biaxial strain on half-metallicity of transition metal alloyed zinc-blende ZnO and GaAs: a first-principles study

被引:6
|
作者
Chen, Li-Juan [1 ]
Tian, Ren-Yu [1 ]
Yang, Xiao-Bao [1 ]
Zhao, Yu-Jun [1 ]
机构
[1] S China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China
关键词
ROOM-TEMPERATURE FERROMAGNETISM; DELTA-DOPED GAAS; TRANSPORT-PROPERTIES; MAGNETIC-PROPERTIES; TOTAL-ENERGY; SPINTRONICS; SEMICONDUCTORS; SURFACES; GROWTH; LAYERS;
D O I
10.1088/0022-3727/44/20/205002
中图分类号
O59 [应用物理学];
学科分类号
摘要
The electronic structure, magnetic and half-metallic properties of transitional metal (TM)-alloyed zinc-blende ZnO and GaAs (TM = Cr, Mn, Fe, Co, Ni) thin films with biaxial strains on the (0 0 1) plane are studied by density functional theory and beyond. Here, we focus on two simple layer-by-layer delta doping structures with the TM substituting along the (1 0 0) planes (type-I) and (0 0 1) planes (type-II). We find that the Fe-, Co- and Ni-alloyed GaAs, Mn- and Fe-alloyed ZnO, and Co-alloyed ZnO(II) show antiferromagnetic (AFM) states, while Ni-alloyed ZnO(I) and Cr-alloyed GaAs show ferromagnetic (FM) coupling independent of the biaxial strain within 25% along the (0 0 1) plane. For the systems of Cr-alloyed ZnO, Co-alloyed ZnO(I), Ni-alloyed ZnO(II) and Mn-alloyed GaAs(I, II), the strain from the substrate will induce a phase transition from AFM to FM states. The Co-alloyed ZnO(I), Ni-alloyed ZnO(I, II) and Cr-alloyed GaAs(I, II) systems are demonstrated to be half-metallic from the generalized gradient approximation (GGA) calculations. The Cr-alloyed ZnO and Mn-alloyed GaAs systems also show robust half-metallicity with a large spin-flip gap by a GGA + U description, although their half-metallicity disappears with the standard GGA description.
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页数:7
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