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To get insight into the electronic properties of PrFe4P12 skutterudite, bandelectronic structure calculations, Total and Projected Density of States,Crystal Orbital Overlap Population and Mulliken Population Analysis wereperformed. The energy bands yield a semi metallic behavior with a direct gap(at gamma) of 0.02 eV. Total and Projected Density of States providedinformation of the contribution from each orbital of each atom to the totalDensity of States. Moreover, the bonding strength between some atoms within theunit cell was obtained. Mulliken Population analysis suggests ionic behaviorfor this compound

ELECTRONIC STRUCTURE CALCULATIONS FOR PrFe4P12 FILLED SKUTTERUDITE USING EXTENDED HUCKEL TIGHT-BINDING METHOD

ELECTRONIC STRUCTURE CALCULATIONS FOR PrFe₄P₁₂ FILLED SKUTTERUDITE USING EXTENDED HUCKEL TIGHT-BINDING METHOD