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First Principles Study of Half-metallic Properties at MnSb/GaSb(001) Interface
Elmira Sartipi*,Alireza Hojabri,Arash Bouchani,Mohammad Homayion Shakib
Author NameAffiliationE-mail
Elmira Sartipi* Physics Department, Islamic Azad University, Karaj Branch, Karaj, Iran elmira_s62@yahoo.com 
Alireza Hojabri Physics Department, Islamic Azad University, Karaj Branch, Karaj, Iran  
Arash Bouchani Physics Department, Islamic Azad University, Kermanshah Branch, Kermanshah, Iran  
Mohammad Homayion Shakib Physics Department, Islamic Azad University, Karaj Branch, Karaj, Iran  
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.
Key words:  Spintronic, Surface, Interface, Density functional theory
FundProject:
MnSb/GaSb(001)界面半金属特性的第一性原理研究
Elmira Sartipi*,Alireza Hojabri,Arash Bouchani,Mohammad Homayion Shakib
摘要:
利用密度泛函理论计算六角NiAs型和立方闪锌矿型MnSb的电子和电磁特性,研究闪锌矿MnSb与GaSb(001)界面,并采用广义渐变近似计算了交换-相关项.闪锌矿结构的MnSb具有半金属铁磁特性,单分子磁矩4μB,MnSb/GaSb(001)界面同样具有半金属特性.界面中Mn原子的磁矩减小,界面中Sb原子磁矩等于两个相应界面磁矩的平均值.另外计算了能带排列在异质结中价带偏移大约1.25 eV.
关键词:  自旋电子,表面,界面,密度泛函理论
DOI:10.1088/1674-0068/24/02/155-161
分类号: