Weak itinerant ferromagnetism and electronic and crystal structures of alkali-metal iron antimonides: NaFe4Sb12andKFe4Sb12

2004

The synthesis, chemical, structural, and magnetic properties of alkali-metal compounds with filled-skutterudite structure, $\mathrm{Na}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ and $\mathrm{K}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$, are described. X-ray and neutron diffraction and elemental analysis established the crystal structure without defects and disorder on the cation site. The temperature and pressure dependence of the cubic unit cell of $\mathrm{Na}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ and the displacement parameter of Na are investigated. The electronic structure is calculated by density functional methods (LMTO, FPLO). Quantum chemical calculations (electron localization function) reveal …