STUDY OF THE ELECTRONIC PROPERTIES OF CrO2 USING DENSITY FUNCTIONAL THEORY

Author:

GHIMIRE M. P.1,SANDEEP 1,THAPA R. K.1

Affiliation:

1. Department of Physics, Condensed Matter Theory Research Group, Mizoram University, Tanhril 796009, Mizoram, India

Abstract

CrO 2 has a wide band gap for "down" spins and the Fermi level lies in the middle of the band gap. Calculations based on the local-spin density approximation (LSDA) has been performed to investigate the electronic and physical properties of CrO 2 in the rutile structure (P42/mnm). We considered the semicore electrons as valence electrons and found that CrO 2 appears to be half-metallic with a direct band gap of 1.8 eV in spin-down and has metallic behavior in spin-up configurations.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

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