Spin-polarization in filled-skutterudites LaFe4Pn12 (Pn = P, As and Sb)

We have performed spin-polarized calculation for the electronic band structure, density of states, Fermi surface and the space electronic charge density distribution for the filled-skutterudites LaFe(4)Pn(12) (Pn = P, As and Sb) compounds. It has been noticed that for both LaFe(4)Pn(12) and LaFe4As12 there are two bands cross Fermi level (E-F) for the spin-up and spin-down states, while for LaFe4Sb12 there is only one band cross E-F for the spin-up state and three bands cross E-F for the spin-down state. As the partial DOS of La-s, d, Fe-s/p/d and Pn-s/p/d coincide Fermi level at nonzero value, it reveals that the electrons of these orbitals contribute in the conduction process. The calculated values of the density of the states at Fermi level N(E-F) and the associated electronic specific heat coefficient (gamma) for the spin-up/down states are decreases with substituting P -> As -> Sb. The bonds nature and the interactions between the atoms for the spin-up/down configurations were investigated in (1 0 0) and (1 0 1) crystallographic planes. (C) 2015 Elsevier B.V. All rights reserved.