西南大学学报（自然科学版）
西南大學學報（自然科學版）
서남대학학보（자연과학판）
JOURNAL OF SOUTHWEST AGRICULTURAL UNIVERSITY(NATURAL SCIENCE)
2008年
7期
184-188
,共5页
丰金属%稀磁半导体%第一性原理计算
豐金屬%稀磁半導體%第一性原理計算
봉금속%희자반도체%제일성원리계산
half-metah diluted magnetic semiconductor%first-principles calculation
在共轭梯度近似下,采用基于密度泛函理论的第一性原理方法,对Mn、Fe掺杂尖晶石半导体GeSi2N4的电子结构和磁性进行了计算.结果表明Mn和Fe掺杂尖晶石半导体OeSi2N4都呈现出半金属铁磁性,晶胞的总磁矩分剐为3.0和4.0μB.另外,在Mn搀杂GeSi2N4中,最近邻N原子被Mn原子反铁磁极化,而在Fe搀杂GeSi2N4中,最近邻N原子却被Fe原子铁磁极化.
在共軛梯度近似下,採用基于密度汎函理論的第一性原理方法,對Mn、Fe摻雜尖晶石半導體GeSi2N4的電子結構和磁性進行瞭計算.結果錶明Mn和Fe摻雜尖晶石半導體OeSi2N4都呈現齣半金屬鐵磁性,晶胞的總磁矩分剮為3.0和4.0μB.另外,在Mn攙雜GeSi2N4中,最近鄰N原子被Mn原子反鐵磁極化,而在Fe攙雜GeSi2N4中,最近鄰N原子卻被Fe原子鐵磁極化.
재공액제도근사하,채용기우밀도범함이론적제일성원리방법,대Mn、Fe참잡첨정석반도체GeSi2N4적전자결구화자성진행료계산.결과표명Mn화Fe참잡첨정석반도체OeSi2N4도정현출반금속철자성,정포적총자구분과위3.0화4.0μB.령외,재Mn참잡GeSi2N4중,최근린N원자피Mn원자반철자겁화,이재Fe참잡GeSi2N4중,최근린N원자각피Fe원자철자겁화.
The electronic structure and magnetic properties of Mn-and Fe-doped spinel GeSi2N4 semiconductors have been calculated by using the first-principles method based on the density functional theory within the generalized gra-dient approximation for the exchange-correlation potential. The results show that Mn- and Fe-doped spinel GeSi2N4 exhibit half-metallic ferromagnetism with a total magnetic moment of 3.0 and 4.0μB per supercell, respectively.The induced magnetic polarization of the nearest N atom is antiparallel to that of Mn atom in Mn-doped GeSi2N4,whereas parallel magnetic polarization is found at the nearest N site of Fe atom in Fe-doped GeSi2N4.
