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First-Principles Calculation of the Orbital Magnetic Moment of O and Cr in Half-metallic CrO2

Published online by Cambridge University Press:  01 February 2011

Horng-Tay Jeng  and
G. Y. Guo
Horng-Tay Jeng
Affiliation:
Physics Division, National Center for Theoretical Sciences, Hsinchu 300, Taiwan
G. Y. Guo
Affiliation:
Department of Physics, National Taiwan University, Taipei 106, Taiwan
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Abstract

The electronic and magnetic properties of half-metallic CrO2 have been studied by using the full-potential linearized muffin-tin orbital method within the local spin-density approximation (LSDA)+U approach. It is found that the orbital magnetic moment of Cr atom is quenched while O atom exhibit relatively significant orbital moment in CrO2. For the Hubbard U of 3 eV, LSDA+U gives the orbital moment of -0.051μB/atom for Cr and -0.0025μB/atom for O, being in good agreement with the experimental orbital moments of -0.05 for Cr and -0.003μB/atom for O, respectively. In contrast, LSDA gives the orbital moment of -0.037 for Cr and -0.0011 μB/atom for O, being too small as compared with the magnetic circular dichroism measurements. For the larger U considered in this work, both spin and orbital moments almost increase linearly with respect to U.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D4.14
Copyright
Copyright © Materials Research Society 2002

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