摘要
Tounderstandtheelectronicandmagneticproperties,wehavestudiedCr-dopedzinc-blendeAINsystemindetailbyapplyingafirst-principleplanewavepseudopotentialmethodbasedonthedensityfunctionaltheorywithinthelocalspindensityapproximation.Theanalysesofthebandstructures,densityofstates,exchangeinteractions,andmagneticmomentsshowthatAl_(1-x)Cr_xNalloysmayexhibitahalf-metallicferromagnetismcharacter,thatCrinthediluteddopinglimitformsnear-midgapdeeplevels,andthatthetotalmagnetizationofthecellis3μ_BperCratom,whichdoesnotchangewithGrconcentration.Moreover,wehavesucceededinpredictingthatAl_(1-x)Cr_xNalloysinx=0.0625hasaveryhighCurietemperature,andfindthatferromagneticexchangeinteractionbetweenmagneticdopantsisshort-ranged.
出版日期
2007年04月14日（中国期刊网平台首次上网日期，不代表论文的发表时间）
