Mn掺杂GaAs稀磁半导体的第一性原理研究

The study on diluted semiconductors of Mn doped GaAs based on first-principles

稀磁半导体因兼有半导体及金属共同特性,在电子器件和磁性方面有着广泛应用.因此,无论从理论还是应用上研究稀磁半导体都具有重要意义.本文基于第一性原理计算研究了Mn掺杂GaAs稀磁半导体的稳定结构、磁序特点、磁性来源及电子结构.首先,计算研究了GaAs的电子结构,证实其半导体特点;其次,研究发现了铁磁(FM)构型为Mn掺杂的GaAs体系的最稳定构型,并且基于该稳定构型进一步研究发现Mn掺杂GaAs的磁性主要来源于Mn原子;最后,研究发现Mn掺杂GaAs体系的电子结构具有稀磁半导体特性,并基于此展望了Mn掺杂GaAs稀磁半导体的应用前景.

Diluted magnetic semiconductor has a wide range of applications in the electronics and magnetism for its both semiconductor and metal common characteristics,therefore,it is meaningful to study about diluted magnetic semiconductor in both theory and application research.The stable construction,magnetic order,the origination of magnetism and electronic structures of Mn doped GaAs were studied by using first principles calculation.Firstly,the electronic structure of GaAs is studied,it is proved to be semiconductor;Secondly,it is found that the FM configuration is the most stable for Mn doped GaAs system,and the magnetic moment mainly comes from Mn atom;Finally,the electronic structures of Mn doped GaAs is studied,and it is found that Ga1- xMnxAs is diluted magnetic semiconductor and its application prospects is forecasted.