First-principles density functional calculations have been carried out on cubic and orthorhombic phases of CeMn Ni4, in order to understand their structural and magnetic stabilities. The calculations show the orthorhombic phase to be energetically favorable as compared to the cubic phase reported experimentally by Singh [Appl. Phys. Lett. 88, 022506 (2005)]. Ferromagnetic state turns out to be more stable for both cubic and orthorhombic phases, the latter having lower total magnetic moment. The moment is mainly localized on Mn atoms, and their alignment is mediated via the indirect exchange interaction. Half-metallic nature as proposed experimentally is elusive for the pure compound which shows metallic behavior.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)