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Magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe from first-principles calculations

By means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that,... Full description

Journal Title: Journal of Magnetism and Magnetic Materials 2011, Vol.323(1), pp.122-126
Main Author: Guo, Mei
Other Authors: Gao, Guoying , Hu, Yunxiang
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0304-8853 ; DOI: 10.1016/j.jmmm.2010.08.044
Link: https://www.sciencedirect.com/science/article/pii/S0304885310005962
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recordid: elsevier_sdoi_10_1016_j_jmmm_2010_08_044
title: Magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe from first-principles calculations
format: Article
creator:
  • Guo, Mei
  • Gao, Guoying
  • Hu, Yunxiang
subjects:
  • First-Principle
  • Magnetism
  • Electronic Structure
  • Physics
ispartof: Journal of Magnetism and Magnetic Materials, 2011, Vol.323(1), pp.122-126
description: By means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that, for high doping concentration (12.5%), ZnTe:Mn has an antiferromagnetic ground state while the ferromagnetic state is more favorable than the antiferromagnetic state for ZnTe:V. Furthermore, ZnTe with a low doping of Mn (6.25%) has a stable ferromagnetic ground state, which is in agreement with the experimental results. The calculated magnetic moment of ZnTe doped with Mn (V) mainly originates from transition metal Mn (V) atom with a little contribution from Te atom due to the hybridization between Mn (V) 3d and Te 5p electrons. Electronic structure indicates that Mn-doped ZnTe is a semiconductor, but V-doped ZnTe shows a half-metallic characteristic. We also discuss the difference...
language: eng
source:
identifier: ISSN: 0304-8853 ; DOI: 10.1016/j.jmmm.2010.08.044
fulltext: fulltext
issn:
  • 0304-8853
  • 03048853
url: Link


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titleMagnetism and electronic structure of Mn- and V-doped zinc blende ZnTe from first-principles calculations
creatorGuo, Mei ; Gao, Guoying ; Hu, Yunxiang
ispartofJournal of Magnetism and Magnetic Materials, 2011, Vol.323(1), pp.122-126
identifierISSN: 0304-8853 ; DOI: 10.1016/j.jmmm.2010.08.044
subjectFirst-Principle ; Magnetism ; Electronic Structure ; Physics
descriptionBy means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that, for high doping concentration (12.5%), ZnTe:Mn has an antiferromagnetic ground state while the ferromagnetic state is more favorable than the antiferromagnetic state for ZnTe:V. Furthermore, ZnTe with a low doping of Mn (6.25%) has a stable ferromagnetic ground state, which is in agreement with the experimental results. The calculated magnetic moment of ZnTe doped with Mn (V) mainly originates from transition metal Mn (V) atom with a little contribution from Te atom due to the hybridization between Mn (V) 3d and Te 5p electrons. Electronic structure indicates that Mn-doped ZnTe is a semiconductor, but V-doped ZnTe shows a half-metallic characteristic. We also discuss the difference...
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titleMagnetism and electronic structure of Mn- and V-doped zinc blende ZnTe from first-principles calculations
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By means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that, for high doping concentration (12.5%), ZnTe:Mn has an antiferromagnetic ground state while the ferromagnetic state is more favorable than the antiferromagnetic state for ZnTe:V. Furthermore, ZnTe with a low doping of Mn (6.25%) has a stable ferromagnetic ground state, which is in agreement with the experimental results. The calculated magnetic moment of ZnTe doped with Mn (V) mainly originates from transition metal Mn (V) atom with a little contribution from Te atom due to the hybridization between Mn (V) 3d and Te 5p electrons. Electronic structure indicates that Mn-doped ZnTe is a semiconductor, but V-doped ZnTe shows a half-metallic characteristic. We also discuss the difference...

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By means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that, for high doping concentration (12.5%), ZnTe:Mn has an antiferromagnetic ground state while the ferromagnetic state is more favorable than the antiferromagnetic state for ZnTe:V. Furthermore, ZnTe with a low doping of Mn (6.25%) has a stable ferromagnetic ground state, which is in agreement with the experimental results. The calculated magnetic moment of ZnTe doped with Mn (V) mainly originates from transition metal Mn (V) atom with a little contribution from Te atom due to the hybridization between Mn (V) 3d and Te 5p electrons. Electronic structure indicates that Mn-doped ZnTe is a semiconductor, but V-doped ZnTe shows a half-metallic characteristic. We also discuss the difference...

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