Theory Department
Max Planck Institute of Microstructure Physics
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Sandeep, S., Ghimire, M. P. and Rai, D. P., Shankar, A., Mohanty, A. K., Ernst, A., Deka, D., Rahman, A., Thapa, R. K.

Electronic and magnetic properties of NdVSb3: A first principles study
Solid State Physics: Proceedings of the 56th DAE Solid State Symposium 2011, AIP Conference Proceedings 1447, pp 1153-1154 (Eds.) Mittal, R., Chauhan, A. K. and Mukhopadhyay, R.,AIP, Melville, USA (2012)
The electronic density of states (DOS) and magnetic moments of rare-earth antimonides (NdVSb3) has been studied by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For the exchange-correlation potential, the GGA+U method is used. The effective moments of NdVSb3 was found to be 4.50 μB . The exchange-splittings of V-3d state electrons and 4f-states of Nd atoms were analyzed to explain the magnetic nature of these systems. The V atom plays a significant role on the magnetic properties due to the hybridization between V-3d and Sb-5p state orbitals. The results obtained are compared and found to be in qualitative agreement with the available results.

TH-2012-44