Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xM<sub><i>x</i></sub>PSe<sub>3</sub> Monolayers
Juntao Yang, Yong Zhou, Yuriy Dedkov, Elena Voloshina
Abstract
Abstract The electronic and magnetic properties of pristine CrPSe 3 and mixed CrM x PSe 3 (M = Zn, Cd, Hg) monolayers are studied using density functional theory including an on‐site Coulomb term (density functional theory (DFT) ) and tight‐binding approach. While pristine CrPSe 3 monolayer has an antiferromagnetic ground state, its alloying with MPSe 3 may give rise to half‐metallic ferromagnet with high Curie temperature. The resulting monolayers demonstrate single‐spin Dirac cones of mainly Cr‐ d character located in the first Brillouin zone directly at the Fermi energy. The calculated Fermi velocities of Dirac fermions indicate very high mobility in mixed CrM x PSe 3 monolayers, that makes this material appealing for low‐dimensional spintronics applications.