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Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations
Authors:Liu Jun  Chen Li  Liu Yu  Dong Hui-Ning and Zheng Rui-Lun
Institution:Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; College of Physics, Southwest University, Chongqing 400715, China
Abstract:The geometrical structures of Cd0.75TM0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange--correlation function based on density functional theory. Cd0.75TM0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cd0.75Mn0.25Se are 4.00 and 5.00~μB, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd0.75Cr0.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr eg2t2g2↑ and Mn eg2t2g3↑, respectively.
Keywords:half-metallicity  electric and magnetic properties  supercell magnetic moments
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