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 ...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 approximation 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 4 μB 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 offset of about 1.25 eV is obtained in this heterojunction.展开更多
文摘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 approximation 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 4 μB 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 offset of about 1.25 eV is obtained in this heterojunction.
