PrFe4P12填充方钴矿的电子结构计算
Electronic structure calculations for PrFe4P12 filled skutterudite using Extended Huckel tight-binding method
摘要：
为了深入了解PrFe_4P_（12）方钴矿的电子性质，进行了能带电子结构计算、总态密度和投影态密度、晶体轨道重叠布居和Mulliken布居分析。的能带产生的直接间隙（在伽马）为0.02 eV的半金属行为。总态密度和投影态密度提供了每个原子的每个轨道对总态密度的贡献的信息。此外，还得到了单胞内部分原子间的成键强度。Mulliken群体分析表明该化合物的离子行为。
英文摘要：
To get insight into the electronic properties of PrFe4P12 skutterudite, band electronic structure calculations, Total and Projected Density of States, Crystal Orbital Overlap Population and Mulliken Population Analysis were performed. The energy bands yield a semi metallic behavior with a direct gap (at gamma) of 0.02 eV. Total and Projected Density of States provided information of the contribution from each orbital of each atom to the total Density of States. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken Population analysis suggests ionic behavior for this compound.
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