Effects of spin-orbit coupling on the structural, electronic and magnetic properties of 3C-BaIrO3
IR@NPL: CSIR-National Physical Laboratory, New Delhi
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| Title |
Effects of spin-orbit coupling on the structural, electronic and magnetic properties of 3C-BaIrO3
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| Creator |
Singh, Vijeta
Pulikkotil, J. J. |
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| Subject |
Applied Physics/Condensed Matter
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| Description |
C-BaIrO3 which crystallizes in the tetragonal structure has Ir in +4 valence state. For such systems with near-perfect octahedrally coordinated Ir ions, spin-orbit coupling (SOC) in conjunction with moderate Coulomb correlations are expected to drive an insulating state by virtue of J(eff) splitting of the Ir 5d manifold. However, experiments find3C-BaIrO3 to be a Pauli paramagnet with conducting ground state. We present a comprehensive investigation of its electronic structure by means of first principles density functional theory based calculations. The calculations show that SOC introduces a pseudo-gap like feature in the anti-bonding region, reminiscent of an incomplete splitting of the Jeff states due to the strong Ir t(2g) - O 2(p) hybridization. Furthermore, it is anticipated from the electronic structure that p - type doping may introduce a metal-insulator transition in 3C-BaIrO3, in contrast to iso-electronic SrIrO3. Besides, we also investigate the effects of Coulomb correlations and magnetic properties of 3C-BaIrO3.
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| Publisher |
Elsevier
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| Date |
2017-08-15
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://npl.csircentral.net/2679/1/Effects%20of%20spin%20orbit%20coupling.pdf
Singh, Vijeta and Pulikkotil, J. J. (2017) Effects of spin-orbit coupling on the structural, electronic and magnetic properties of 3C-BaIrO3. Physica B: Condensed Matter, 519. pp. 59-62. ISSN 0921-4526 |
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| Relation |
http://npl.csircentral.net/2679/
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