Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations |
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Authors: | Liu Jun Chen Li Liu Yu Dong Hui-Ning and Zheng Rui-Lun |
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Institution: | Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; College of Physics, Southwest University, Chongqing 400715, China |
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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 eg2↑
t2g2↑ and Mn eg2↑
t2g3↑, respectively. |
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Keywords: | half-metallicity electric and magnetic properties supercell magnetic moments |
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