NiMoO3, a new half metal predicted by first principles
POSTER
Abstract
Half-metallic (HM) materials are metallic for one spin direction while at the same time semiconducting for the other spin direction [1]. In our recent study, NiMoO3 is designed and studied by the first principles [2]. It is isostructural and isovalent to experimental synthesized NiCrO3. Compensated half metal is obtained when considering electron correlation alone. Inclusion both spin - orbit coupling and electron correlation induce a large orbital moment on Ni (- 0.23 $\mu$B) due to the Coulomb enhanced spin - orbit coupling. This makes NiMoO3 a half metallic ferrimagnet with nonintegral magnetic moment. \\[4pt] [1] de Groot, R. A.; Mueller, F. M.; van Engen, P. G.; Buschow, K. H. J. Phys. Rev. Lett., 1983, 50, 2024.\\[0pt] [2] Wang, J., Wu, Z. J. Appl. Phys. Lett, 2012, 101, 042414.
*The authors thank the financial support from NSFC (No. 90922015).