Electronic phase transition and transport properties of Ti2O3

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[1] [1,Singh, Vijeta
[2] 1,2,Pulikkotil, J.J.
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Singh, Vijeta (vijetasingh@nplindia.org) | 1600年 / Elsevier Ltd卷 / 658期
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There exists several inconsistencies between the experimental results and theoretical band structure calculations for Ti2O3. While the local approximations describing the exchange correlation potential of the crystal Hamiltonian completely fails to describe the metal-insulator transition; the hybrid functionals and the Hartree-Fock method tends to overestimate the materials band gap. In this work; we report the physical properties of Ti2O3 using the modified Becke-Johnson exchange correlation potential. The approach not only captures the metal-insulator transition as a function of increasing Ti-Ti bond distance; but also reasonably predicts the magnitude of the materials band gap. The distribution of electronic states is consistent with the Van Zandt-Honig-Goodenough model which attributes to the electronic repulsion between the bonding and antibonding states of the otherwise split t2g bands of Ti 3d manifold; in a rhombohedral field. Transport properties calculated using the Boltzmann transport equation in the constant relaxation time approximation clearly reveals the semi-metallic characteristics of Ti2O3. The Seebeck coefficient; calculated as high as > 400 μV/K at =T = 140 K infers that the material can be used as a potential low temperature oxide thermoelectric. © 2015 Elsevier B.V. All rights reserved;
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