GGA + U Study of Electronic and Magnetic Properties of Pr(Fe/Cr)O3 Cubic Perovskites

GGA + U Study of Electronic and Magnetic Properties of Pr(Fe/Cr)O3 Cubic Perovskites First principles calculations based on density functional theory have been employed to study the structural, electronic and magnetic properties of Pr(Fe/Cr)O3 perovskite.The calculations were performed by fullpotential linearized augmented plane wave method with generalized gradient (GGA) and GGA + U approximations for the exchange and correlation functionals. The electronic properties show that PrCrO3 exhibits a complete half-metallic character for both approximations GGA and GGA + U with integer magnetic moment, while for PrFeO3, a metallic behavior with GGA is seen and a half-metallic attitude with GGA + U (for U ≥4eV) is depicted. It was found that Hubbard coefficient affects PrFeO3, while the value of eV is the most appropriate for PrCrO3. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Superconductivity and Novel Magnetism Springer Journals

GGA + U Study of Electronic and Magnetic Properties of Pr(Fe/Cr)O3 Cubic Perovskites

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Publisher
Springer US
Copyright
Copyright © 2017 by Springer Science+Business Media New York
Subject
Physics; Strongly Correlated Systems, Superconductivity; Magnetism, Magnetic Materials; Condensed Matter Physics; Characterization and Evaluation of Materials
ISSN
1557-1939
eISSN
1557-1947
D.O.I.
10.1007/s10948-017-4063-z
Publisher site
See Article on Publisher Site

Abstract

First principles calculations based on density functional theory have been employed to study the structural, electronic and magnetic properties of Pr(Fe/Cr)O3 perovskite.The calculations were performed by fullpotential linearized augmented plane wave method with generalized gradient (GGA) and GGA + U approximations for the exchange and correlation functionals. The electronic properties show that PrCrO3 exhibits a complete half-metallic character for both approximations GGA and GGA + U with integer magnetic moment, while for PrFeO3, a metallic behavior with GGA is seen and a half-metallic attitude with GGA + U (for U ≥4eV) is depicted. It was found that Hubbard coefficient affects PrFeO3, while the value of eV is the most appropriate for PrCrO3.

Journal

Journal of Superconductivity and Novel MagnetismSpringer Journals

Published: Mar 31, 2017

References

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