基于从头算法的TM金属共掺杂的ZnO基稀磁半导体的磁性研究(英文)  

Ab initio Study on the Magnetism in Transition Metal (TM) Co-doped ZnO-Based Diluted Magnetic Semiconductors

作　　者：梁培[1] 张韬奇[1] 田斌[1,2] 马强[1] 

机构地区：[1]华中科技大学电子科学与技术系,武汉430074 [2]武汉工程大学电气信息学院,武汉430074

出　　处：《功能材料与器件学报》2009年第4期394-398,共5页Journal of Functional Materials and Devices

基　　金：Natural Science Foundation of China(No.50371029);New Century Excellent Talents in University(No.NCET-04-0702);Elitist in Natural Science Foundation of Hubei Province(No.2005ABB002)

摘　　要：本文采用从头计算的方法研究了基于过渡性金属共掺杂II-VI族稀释半导体的磁性和电子结构。并系统的研究了氧化锌基的稀释半导体铁磁态的稳定性和对其材料设计。在所有的共掺杂体系中,发现(Mn,Co),(Co,Ni)和(Mn,Ni)共掺杂体系是铁磁态的,而(Fe,Ni)共掺杂体系是自旋玻璃态。另一方面,Fe-,Co-和Ni掺杂ZnO基系统的稳态是铁磁态。同时,本文研究了ZnO基稀释半导体的载流子传导铁磁性,计算分析了电子态密度,铁磁态的稳定性。结合双交换和超交换理论解释共掺杂稀释半导体的磁性机理。The magnetism and the electronic structure of transition metal TM co - doped Ⅱ - Ⅵcompound - based diluted magnetic semiconductors （DMSs） are investigated based on Ab - initio calculations. The stability of the ferromagnetic state in ZnO - based DMSs is investigated systematically and materials design for ferromagnetic DMSs is given. In all host materials, it is found that （ Mn, Co）, （ Co, Ni） and （Mn, Ni） co -doped systems are ferromagnetic, while （Fe, Ni） co -doped systems are spin -glass state. On the other hand, for Fe - , Co - and Ni - doped systems, the ferromagnetic state is stable in ZnO - based DMS. The carrier - induced ferromagnetism in ZnO - based DMSs is also investigated and it is found that their magnetic states are controllable by changing the carrier density. Analyzing the calculated density of states, the mechanism to stabilize the ferromagnetic state in the DMSs is discussed. And the magnetism can be explained by double exchange and super-exchange theories.

关 键 词：ZNO基稀磁半导体 TM金属 共掺杂 

分 类 号：O482.523[理学—固体物理] TN304.7[理学—物理]