掺铈的锰锑合金电子结构计算

掺铈的锰锑合金电子结构计算 STUDY ON THE ELECTRONIC STRUCTURE OF MnSb ALLOY DOPING WITH Ce 张龙 Zhang Long 1 2 first-author 金准智 Jin Zhunzhi 1 2 邹宪武 Zou Xianwu 1 2 操武俊 Cao Wujun 1 2 黄良安 Huang Liangan 1 2 苏海松 Su Haisong 1 2 武汉大学物理学系,武汉,430072 武汉大学物理学系,武汉,430072 Department of Physics,Wuhan University Department of Physics,Wuhan University 孝感市广播电视大学,湖北,432100 孝感市广播电视大学,湖北,432100 利用原子团模型和DV-xa方法,计算了掺铈的锰锑合金的电子结构和自旋磁矩,首次确定了掺铈合金中锰、锑和铈各原子之间的电荷转移,并与未掺杂的锰锑合金的计算结果进行了比较,结果表明掺铈合金中铈原子有部分电荷转移到锑原子上,讨论了掺铈合金中铈原子的4f轨道的特性,发现铈原子4f轨道有很强的局域性。在Fermi面附近,铈原子的4f轨道与锑原子的5P轨道、锰原子的3d轨道有相互作用,但铈原子与锑原子之间的作用更强。 Using the cluster model and DV-Xα method,the electronic structure and spin moment of MnSb alloy doping with Ce are calculated. For the first time,the charge transfer between Mn, Sb and Ce atoms are calculated. A comparison is made between the charge transfer in MnSb（Ce） and that in MnSb. The result shows that there are electrons tranfer from Ce to Sb in MnSb（Ce）. The localization of Ce-4f state near Femi surface is discussed. In MnSb （Ce）, there are interaction between the Ce-4f state, Sb-5p state and Mn-3d state near Ferm surface. The interaction between Ce atom and Sb atom is stronger. 原子团模型 电子结构 电荷转移 铈 锰锑合金 cluster model electronic structure charge transfer Ce MnSb alloy O482.55 国家自然科学基金资助的课题 1996-03-01 2021-04-01 3