Spin-orbit coupling induced structural stability and semi-metallic state in La-3 Ir-3 O-11
IR@NPL: CSIR-National Physical Laboratory, New Delhi
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| Title |
Spin-orbit coupling induced structural stability and semi-metallic state in La-3 Ir-3 O-11
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| Creator |
Singh, Vijeta
Pulikkotil, J. J. |
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| Subject |
Materials Science
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| Description |
La-3 Ir-3 O-11 crystallizes in a cubic symmetry with its structure composed of electronically active Ir06 octahedral motifs, which are corner and edge shared. Empirical considerations suggest Ir to be in the +4.33 valence state in La-3 Ir-3 O-11, thereby anticipating the material to be a good conductor primarily due to the presence of holes in the crystal field split t(2g) bands of the Ir 5d manifold. However, a comprehensive investigation of the electronic structure by means of first principles calculations find La3 Ira On to be a spin-orbit driven semi-metallic iridate, with its Fermi energy comprised of both hole and electron bands. The properties of the electron-hole asymmetry in La-3 Ir-3 O-11 is clearly manifested in the temperature dependent variation of electrical conductivity and Seebeck coefficient, which are calculated using the Boltzmann transport theory. Besides, finding that Fermi energy is positioned in a steep valley like feature in the density of states spectra, the calculations also predict that both hole and electron doping would induce a semi-metal to metal transition in La-3 Ir-3 O-11
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| Publisher |
Elsevier
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| Date |
2017-01-15
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://npl.csircentral.net/2954/1/Spin-orbit%20coupling%20induced%20structural.pdf
Singh, Vijeta and Pulikkotil, J. J. (2017) Spin-orbit coupling induced structural stability and semi-metallic state in La-3 Ir-3 O-11. Materials Chemistry and Physics, 186. pp. 592-597. ISSN 0254-0584 |
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| Relation |
http://npl.csircentral.net/2954/
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