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T. Wolfram, Ş. Ellialtıoğlu (2006)
Electronic and Optical Properties of D -Band Perovskites: Lattice Green's function
(2005)
Microelectron
(2008)
Solid State Commun
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, Robert Laskowsk, Fabien Tran, L. Marks (2019)
WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties
(1994)
Proc, Natl, Acad
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 of Superconductivity and Novel Magnetism – Springer Journals
Published: Mar 31, 2017
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