Correlation effect and magnetic moments in Cr_2Te_3

摘要

The electronic and magnetic structures of Cr_2Te_3 have been studied theoretically using the linearized muffin-tin orbitals band method. Experimental photoemission spectra and magnetic moments can be described better when the on-site Coulomb correlation U of Cr 3d electrons is considered using the local spin-density approximation +U method. The proper size of U is found to be U～1.7 eV. The complex magnetic behaviors of Cr_2Te_3 come from the degeneracy of parallel and antiparallel alignments of Cr_Ⅰ spin to Cr_Ⅱ and Cr_Ⅲ spins.