Electronic and Ferromagnetic Properties of 3d(V)-Doped (BaS) Barium Sulfide
The objective of this study is to investigate the electronic structure and ferromagnetic properties of barium sulfide (BaS) doped with vanadium (V) impurity. The calculations were performed by using the first-principle calculations of density functional theory. The lattice constant of Ba1−x V x S decreases with increasing concentration (x) of the V atom. We have found that the Ba0.75 V 0.25S and Ba0.5 V 0.5S compounds are half-metallic ferromagnets with total magnetic moments of 3 μ B per V atom, while for high concentration x = 0.75, the Ba0.25 V 0.75S becomes nearly half metallic due to broadening of 3d (V) states in the gap. The exchange coupling between the 3d (V) levels and conduction bands is ferromagnetic, confirming the magnetic nature of Ba1−x V x S compounds.
KeywordsExchange coupling p–d exchange splitting Half-metallic ferromagnetism Spintronics
- 6.Ruoff, A.L., Grzybowski, T.A.: in Solid State Physics Under Pressure, ed. S. Minomura, Terra Scientific, Tokyo (1985)Google Scholar
- 15.Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2K, An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology, Vienna (2001)Google Scholar
- 26.Morozzi, V.L., Janak, J.F., Williams, A.R.: Calculated Electronic Properties of Metals. Pergamon, New York (1978)Google Scholar