吉林大学学报（理学版）Issue(4)：762-766,5.DOI:10.13413/j.cnki.jdxblxb.2015.04.31
稀磁半导体 Crx Mn1-x Te 的第一性原理计算
First Principles Calculation of Diluted Magnetic Semiconductor Crx Mn1-x Te
摘要
Abstract
According to the stability of CrTe and MnTe structures,we selected the NiAs,RS and ZB structures of CrTe as the basic framework,and used Mn atoms to replace Cr atoms to form the diluted magnetic semiconductor Crx Mn1 -x Te.We used VASP code based on the density functional theory to calculate the formation energy to find the most stable structure,and to calculate the density of state and magnetic moment of Crx Mn1 -x Te,and compared the effects of different x values on the performance.We found that the stability sequence of the three kinds of structures from high to low is NiAs structure,RS structure and ZB structure.The structure of NiAs doped with Mn atoms caused the phase to transfer to ZB structure.ZB structure doped with Mn atoms did not cause the phase change.Finally,we researched the magnetic properties of the three structures,the magnetic moment increases with the increase of Mn atoms.关键词
稀磁半导体/第一性原理/掺杂/磁性Key words
diluted magnetic semiconductor/the first principle/doping/magnesium分类
数理科学引用本文复制引用
徐强,杨光敏,邢光宗..稀磁半导体 Crx Mn1-x Te 的第一性原理计算[J].吉林大学学报（理学版）,2015,(4):762-766,5.基金项目
吉林省教育厅“十二五”科学技术研究项目(批准号:2014-250)、吉林省自然科学基金(批准号:2014-0101061JC)、吉林省教育厅项目(批准号:吉教科合字(2014)第326号)和长春师范大学自然科学基金(批准号:2012-01) （批准号:2014-250）
