Study of magnetic and optical properties of Zn1-xTMxTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach

doi:10.1088/1674-1056/26/2/027503

摘要/Abstract

摘要： We present structural, magnetic and optical characteristics of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni and x=6.25%), calculated through Wien2k code, by using full potential linearized augmented plane wave (FP-LAPW) technique. The optimization of the crystal structures have been done to compare the ferromagnetic (FM) and antiferromagnetic (AFM) ground state energies, to elucidate the ferromagnetic phase stability, which further has been verified through the formation and cohesive energies. Moreover, the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism (RTFM) in Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni and x=6.25%). The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors, while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe. The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities. The calculated band gaps and static real dielectric constants have been observed to vary according to Penn's model. The evaluated band gaps lie in near visible and ultraviolet regions, which make these materials suitable for various important device applications in optoelectronic and spintronic.

关键词: magnetic semiconductors, density functional theory, optical and dielectric properties, electron density of states and band structure of crystalline solids

Abstract: We present structural, magnetic and optical characteristics of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni and x=6.25%), calculated through Wien2k code, by using full potential linearized augmented plane wave (FP-LAPW) technique. The optimization of the crystal structures have been done to compare the ferromagnetic (FM) and antiferromagnetic (AFM) ground state energies, to elucidate the ferromagnetic phase stability, which further has been verified through the formation and cohesive energies. Moreover, the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism (RTFM) in Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni and x=6.25%). The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors, while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe. The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities. The calculated band gaps and static real dielectric constants have been observed to vary according to Penn's model. The evaluated band gaps lie in near visible and ultraviolet regions, which make these materials suitable for various important device applications in optoelectronic and spintronic.

Key words: magnetic semiconductors, density functional theory, optical and dielectric properties, electron density of states and band structure of crystalline solids

中图分类号: (Magnetic semiconductors)

75.50.Pp

51.70.+f (Optical and dielectric properties) 71.20.-b (Electron density of states and band structure of crystalline solids)

Q Mahmood, M Hassan, M A Faridi. Study of magnetic and optical properties of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach[J]. 中国物理B, 2017, 26(2): 27503-027503.

Q Mahmood, M Hassan, M A Faridi. Study of magnetic and optical properties of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach[J]. Chin. Phys. B, 2017, 26(2): 27503-027503.

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Study of magnetic and optical properties of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach

Study of magnetic and optical properties of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach

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