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中文摘要：
基于密度泛函理论,从头计算了具有ThCr2Si2型四方晶系的稀土金属化合物YFe2B2体相的物理特性.能量计算结果表明YFe2B2体相处于顺磁金属态;而能带结构、态密度、布居数以及差分电荷分布的计算结果表明Y原子的5s,5p电子具有很强的局域性;Fe原子的3d电子和B的1s,2s和2p电子强烈耦合,使得最近邻Fe原子与B原子形成了Fe—B共价键;最近邻的两个Fe原子之间由于其3d电子相互作用形成金属键,Fe原子与Y原子的键合方式为反键态;说明YFe2B2的基态为顺磁三元合金.
英文摘要：
By means of first-principles calculations,we have investigated the band structrue,density of states （ DOS） and electron density difference of the compound YFe2B2. For the exchange correction energy,we employ GGA in the form of PBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. The results show that the compound YFe2B2 is paramagnetic. The 5s and 5p states of Y atoms are in a strong local state. The Fe and B atoms form nearest-neighbor bonds associated with Fe—B bonding. The Fe 3d-like bands with low E （ k） dispersion participate in metallic-like Fe-Fe bonds. The Fe 3d states have an admixture of anti-bonding Y 4d states. In a word,YFe2B2 in the ground state is a paramagnetic ternary alloy.
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