南京大学学报(自然科学版) ›› 2014, Vol. 50 ›› Issue (2): 143.
唐春红1,2*,吴庆春1,崔云康1
Tang Chunhong1,2,Wu Qingchun1,Cui Yunkang1
摘要: 本文使用在位库仑作用、局域密度近似下的投影缀加平面波方法,计算了钙钛矿材料锆酸锶(SrZrO3)-Co之间的间距L为0.4097 nm,即最近邻,且体系为铁磁构型时对应的总能B位后,容易出现Co离子的团簇聚集,出现铁磁性;电子能带结构图显示Co部分替代Zr4+后变为Co4+(3d)3+(3d)d轨道未占据,又由于掺杂Co后其d轨道与近邻O的p轨道有强烈杂化,有部分Co的d轨道及O的部分p轨道越过价带进入带隙,在0~2.60 eV之间,自旋向上出现3条Co3d能带,自旋向下出现7条Co3d能带,且导带底向低能移动;部分Co离子替代钙钛矿B位的Zr4+后,体系出现磁性,由于Co离子形式化合价为+3,替代Zr4+后,这种空穴掺杂将在价带顶引入空的掺杂能级;态密度结果表明该能级为Co4+离子部分空的d轨道,通过O的p轨道,造成体系中Co3+、Co4+离子的出现,而它们之间的双交换耦合使得体系出现铁磁性。
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