Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)

Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found co...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2022-01, Vol.624, p.413361, Article 413361
Main Authors: Qazi, Uzma, Mehmood, Shahid, Ali, Zahid, Khan, Imad, Ahmad, Iftikhar
Format: Article
Language:English
Subjects:
Ab-initio calculations
Anisotropy
Antiferromagnetism
Cobalt
Conductors
Density functional theory
Elastic anisotropy
Elastic properties
Electron correlation
Electron spin
Electronic properties
Electronic structure
Electrons
Ferromagnetism
Iron
Magnetic permeability
Magnetic properties
Magnetism
Manganese
Oxides
Perovskite
Perovskites
Rhenium
Rhodium
Room temperature
Ruthenium
Spin orbit coupling
Spin-orbit interactions
Strontium oxides
Transition metals
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Summary:Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found consistent with the experiments. The elastic properties reveal that these compounds are anisotropic, mechanically stable and ductile except SrMnO3. Electronic properties show that the strong hybridization between TM-d and O-2p states at the Fermi level make these compounds metallic expect SrMnO3 which is half-metal. The electrical resistivity indicates that these compounds are good conductors at room temperature. Magnetic ordering and magnetic susceptibility show that SrMnO3, SrFeO3 and SrTcO3 are G-type antiferromagnetic; SrCoO3, SrRuO3 and SrOsO3 are ferromagnetic, whereas SrRhO3, SrReO3 and SrIrO3 are paramagnetic/non-magnetic compounds. The study also confirms that TM-3d perovskites are strongly correlated electron systems while spin-orbit coupling effect is dominant in TM-5d perovskites.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2021.413361