Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods
p. 115-122
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2017
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oai:112.137.131.14:VNU_123-580522017-09-30T20:00:08Z Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods E., M. Musa Saad H Magnetic materials Perovskites Physical properties DFT GGA method p. 115-122 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 2017-08-23T09:39:35Z 2017-08-23T09:39:35Z 2017 Article 2468-2284 http://repository.vnu.edu.vn/handle/VNU_123/58052 other application/pdf H. : ĐHQGHN |
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other |
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Magnetic materials Perovskites Physical properties DFT GGA method |
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Magnetic materials Perovskites Physical properties DFT GGA method E., M. Musa Saad H Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| description |
p. 115-122 |
| format |
Article |
| author |
E., M. Musa Saad H |
| author_facet |
E., M. Musa Saad H |
| author_sort |
E., M. Musa Saad H |
| title |
Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| title_short |
Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| title_full |
Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| title_fullStr |
Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| title_full_unstemmed |
Investigation on structural, electronic and magnetic properties of perovskites SrMO3(M=Mn and Co) via GGA and GGA+U methods |
| title_sort |
investigation on structural, electronic and magnetic properties of perovskites srmo3(m=mn and co) via gga and gga+u methods |
| publisher |
H. : ĐHQGHN |
| publishDate |
2017 |
| url |
http://repository.vnu.edu.vn/handle/VNU_123/58052 |
| _version_ |
1680967327931170816 |