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Title: Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods
Authors: E., M. Musa Saad H
Keywords: Magnetic materials;Perovskites;Physical properties;DFT;GGA method
Issue Date: 2017
Publisher: H. : ĐHQGHN
Abstract: In this study, two transition-metal perovskites SrMO3(M¼Mn and Co) of interest were studied. Their structural, electronic and magnetic properties were investigated via the full-potential linear muffin-tin orbital (FP-LMTO) method within a generalized gradient approximation (GGA) and GGAþU in the framework of the density functional theory (DFT). At room temperature, both compounds of SrMnO3and SrCoO3crystallize in a cubic structure, with space group ofPm3m(no. 221) in a single phase, having the lattice constants of a¼3.806Åanda¼3.740Å, respectively. The calculated results are in good agreement with the experimental results. DFT calculations reveal strong hybridization between Mn (3d) and Co (3d) and the O (2p) orbitals, and the conduction bands were found to be raised from the hy-bridized M (3d)eO (2p) orbitals. The spin magnetic moments were systemically calculated based on double-exchange interaction M4+-O-M3+ in SrMO3
Description: p. 115-122
ISSN: 2468-2284
Appears in Collections:Advanced Materials and Devices

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