Correlation effect and magnetic moments in Cr2Te3

Abstract

The electronic and magnetic structures of Cr2Te3 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 similar to 1.7 eV. The complex magnetic behaviors of Cr2Te3 come from the degeneracy of parallel and antiparallel alignments of Cr-I spin to Cr-II and Cr-III spins. (c) 2007 American Institute of Physics.