【摘要】 本文报道用自洽LMTO方法算得CoSi₂化合物的能带结构及状态密度。计算所得状态密度峰值位置与同步辐射光电子谱相应峰值位置很好地符合。计算结果表明:在CoSi₂及NiSi₂中,仍然是过渡金属原子的3d轨道与Si原子的3p轨道间的杂化成键决定它们的电子结构。Si原子并不保持像块状硅中的sp³型杂化。更多还原

【Abstract】 The band structure and the density of states of CoSi2 were calculated by means of the self-consistent LMTO method. The peak positions of the calculated DOS were in reasonable agreement with the corresponding peak positions of the synchrotron radiation photoemission studies. Our calculated results showed that the main characteristic of the electronic structure of the silicides CoSi2 and NiSi2 were dominated by the hybridization between the transition metal-3d orbitals and the silieon-3p orbitals. The bonding in CoSi2 and NiSi2 was different from that of bulk Si, where the bonding was due to the sp3 hybridization of Si atom orbitals.更多还原