Intrinsic half-metallicity in two-dimensional Cr₂TeX₂ (X = I, Br, Cl) monolayers.

ABSTRACT: Two-dimensional (2D) materials with intrinsic half-metallicity at or above room temperature are important in spin nanodevices. Nevertheless, such 2D materials in experiment are still rarely realized. In this work, a new family of 2D Cr₂TeX₂ (X = I, Br, Cl) monolayers has been predicted using first-principles calculations. The monolayer is made of five atomic sublayers with ABCAB-type stacking along the perpendicular direction. It is found that the energies for all the ferromagnetic (FM) half-metallic states are the lowest. The phonon spectrum calculations and molecular dynamics simulations both demonstrate that the FM states are stable, indicating the possibility of experimentally obtaining the 2D Cr₂TeX₂ monolayers with half-metallicity. The Cur

SUBMITTER: Zhang J 

PROVIDER: S-EPMC10562977 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature