The electronic and magnetic properties of pristine CrPSe₃ and mixed Cr ${}_{1-x}$M_xPSe₃ (M = Zn, Cd, Hg) monolayers are studied using density functional theory including an on‐site Coulomb term (density functional theory (DFT) $+U$) and tight‐binding approach. While pristine CrPSe₃ monolayer has an antiferromagnetic ground state, its alloying with MPSe₃ 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 Cr ${}_{1-x}$M_xPSe₃ monolayers, that makes this material appealing for low‐dimensional spintronics applications.

中文翻译：

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半金属铁磁混合Cr1-xMxPSe3单层中的狄拉克费米子

原始CrPSe ₃和混合Cr的电子和磁性${}_{\mathrm{1个}-X}$使用密度泛函理论（包括现场库仑项）（密度泛函理论（DFT））研究M _x PSe ₃（M = Zn，Cd，Hg）单层$+ü$）和紧密绑定方法。原始的CrPSe ₃单层具有反铁磁基态，但其与MPSe _3的合金化可能会产生居里温度高的半金属铁磁体。所得的单分子层显示出直接在费米能量处位于第一个布里渊区的主要为Cr d特性的单旋狄拉克锥。计算得出的狄拉克费米子费米速度表明混合Cr中的迁移率非常高${}_{\mathrm{1个}-X}$M _x PSe ₃单层，使这种材料对低维自旋电子学应用有吸引力。