Computational study of novel half metallic compounds

Half-metallic (HM) materials are metallic for one spin direction while at the same time semiconducting for the other spin direction [1]. The unique feature of HM material is that it has an integer spin magnetic moment. For a carefully selected material, the integer can be zero (compensated). Besides ferromagnetic (FM) parallel spin arrangements, ferrimagnetic or even antiferromagnetic (AFM) alignments are also possible. In particular, half-metallic antiferromagnet (HM-AFM) possesses no macroscopic magnetization, yet their carriers are fully spin-polarized. In this work, half metallic compounds have been predicted by using the first principles, such as NiMoO$_3$ [2].\\[4pt] [1] de Groot, R. A.; Mueller, F. M.; van Engen, P. G.; Buschow, K. H. J. Phys. Rev. Lett., \textbf{\textit{1983}}, \textbf{\textit{50}}\textit{, 2024}\\[0pt] [2] Wang, J., Wu, Z. J. Appl. Phys. Lett, \textbf{\textit{2012}}, \textbf{\textit{101}}\textit{, 042414}