First-Principles Investigation of NdFe2Ge2

Density functional theory (DFT) has been used to analyze the magnetic nature, an isoelectronic, isostructural analog and Fermi surface topology of the NdFe2Ge2. The ground state is antiferrimagnetic with nearly half metallic properties in agreement with experiment. The calculations showed that the antiferrimagnetic state is more stable than the ferrimagnetic case by energy 21 meV. The band structure for the minority channel shows one electron band and one hole band crossing the Fermi level near the Gamma-point (0, 0) at the center of the Brillouin zone. A strong hybridization between Nd-4f and Fe-d(x2y2) states has been noticed. This provides a mechanism of conduction between Fe and Nd which is unusual for the ternary compounds. Substantial moment resides on the Nd atoms which increases the cell moment. The magnetic and unlocalized behavior for lanthanide atom in the ternary compound NdFe2Ge2 have been resolved that shows a possibility for obtaining magnetoelectric behavior. (C) 2016 The Electrochemical Society. All rights reserved.