Elmira Sartipi, Alireza Hojabri, Arash Bouchani, Mohammad Homayion Shakib. First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 155-161. doi: 10.1088/1674-0068/24/02/155-161
Citation: Elmira Sartipi, Alireza Hojabri, Arash Bouchani, Mohammad Homayion Shakib. First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 155-161. doi: 10.1088/1674-0068/24/02/155-161

First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface

doi: 10.1088/1674-0068/24/02/155-161
  • Received Date: 2010-11-06
  • Density functional theory calculations are performed to study the structural, electronic and magnetic properties of hexagonal NiAs type and cubic zinc blende type MnSb structure and interface of zinc blende MnSb with GaSb(001). We used generalized gradiant approxima-tion to calculate the exchange-correlation term in bulk and interface determination. The zinc blende structure of MnSb is found to be ferromagnetic half-metal with a total moment of 4μB per formula unit. Results show that the half-metallicity character is preserved at MnSb/GaSb(001) interface. The magnetic moment of Mn atom in interface is reduced and the magnetic moment of the interface Sb atom is equal to the average of the corresponding bulk values in two sides of the interface. The band alignment properties are also computed and a rather large minority valance band o?set of about 1.25 eV is obtained in this hetero-junction.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface

doi: 10.1088/1674-0068/24/02/155-161

Abstract: Density functional theory calculations are performed to study the structural, electronic and magnetic properties of hexagonal NiAs type and cubic zinc blende type MnSb structure and interface of zinc blende MnSb with GaSb(001). We used generalized gradiant approxima-tion to calculate the exchange-correlation term in bulk and interface determination. The zinc blende structure of MnSb is found to be ferromagnetic half-metal with a total moment of 4μB per formula unit. Results show that the half-metallicity character is preserved at MnSb/GaSb(001) interface. The magnetic moment of Mn atom in interface is reduced and the magnetic moment of the interface Sb atom is equal to the average of the corresponding bulk values in two sides of the interface. The band alignment properties are also computed and a rather large minority valance band o?set of about 1.25 eV is obtained in this hetero-junction.

Elmira Sartipi, Alireza Hojabri, Arash Bouchani, Mohammad Homayion Shakib. First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 155-161. doi: 10.1088/1674-0068/24/02/155-161
Citation: Elmira Sartipi, Alireza Hojabri, Arash Bouchani, Mohammad Homayion Shakib. First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 155-161. doi: 10.1088/1674-0068/24/02/155-161

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