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Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3 |
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| Authors: | Z. AliIftikhar Ahmad B. AminM. Maqbool G. MurtazaI. Khan M.J. AkhtarF. Ghaffor |
| Affiliation: | a Materials Modeling Laboratory, Department of Physics, Hazara University, Mansehra, Garden Campus, Mansehra, Pakistan b Department of Physics and Astronomy, Ball State University, Muncie, IN, USA c Physics Division, PINSTECH, P.O. Nilore, Islamabad 45650, Pakistan d Center for Quantum Physics, COMSATS Institute of Information Technology, Islamabad, Pakistan e Department of Physics, University of Malakand, Chakdara, Pakistan |
| Abstract: | The structural and magnetic properties of cubic perovskites, PrCoO3 and NdCoO3, are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural parameters are also investigated by analytical techniques. The calculated structural parameters are consistent with the experimental results. The strong hybridization of the O-2p, Co-3d and Pr/Nd-4 f states around the Fermi level reveals that these compounds are metallic. It is also found that the origin of ferromagnetism in these compounds is double-exchange interaction between Co-3d states via O-2p states (Co-O-Co). |
| Keywords: | Cubic perovskites Structural properties Crystal field splitting Electron density Magnetic properties Density functional theory |
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