Magnetic and electronic structures of PdMnGe compound investigated by neutron diffraction and band structure calculations

Abstract

The electronic and magnetic properties of the hexagonal PdMnGe (P 6 ̄ 2 m) are investigated both experimentally and theoretically. The magnetic structure is determined by bulk magnetization and powder neutron diffraction experiments. PdMnGe is a pure ferromagnet below T C=541 K. At 4.2 K, the saturated magnetic moment and local magnetic moment on Mn are μ sat=3.5 μ B and μ Mn=3.7 μ B, respectively. Electronic structure calculations on PdMnGe are performed by the Korringa–Kohn–Rostoker method within the local spin density framework. A strong polarization of bands ( μ tot=3.25 μ B) is related to the local magnetic moment found on Mn atoms ( μ Mn=3.42 μ B). Both experiments and band theory exhibit no magnetic moment on the Pd site, while a considerable value of a Fermi contact hyperfine field ( B hf=281 kG) is seen on this atom using the KKR method.