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

MnSb／GaSb（001）界面半金属特性的第一性原理研究

作　　者：Elmira Sartipi Alireza Hojabri Arash Bouchani Mohammad Homayion Shakib 

机构地区：[1]伊朗伊斯兰阿扎德大学卡拉杰分校物理系,卡拉杰 [2]伊朗伊斯兰阿扎德大学克尔曼沙阿分校物理系,克尔曼沙阿

出　　处：《Chinese Journal of Chemical Physics》2011年第2期155-161,I0003,共8页化学物理学报（英文）

摘　　要：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.

关 键 词：SPINTRONIC Surface INTERFACE Density functional theory 

分 类 号：O[理学]