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A first-principles study of the structural phase transition in Ta<sub>2</sub>NiSe<sub>5</sub>

ORAL

Abstract

Ta2NiSe5, a quasi one-dimensional material, undergoes a structural phase transition from a high temperature orthorhombic phase to a low temperature monoclinic phase at around 330K, accompanied by a transition from metal to insulator. Previous studies suggest that the transition may be driven by formation of excitons and the low temperature phase of Ta2NiSe5 is a possible candidate for an excitonic insulator phase. We have performed density functional theory (DFT) calculations to investigate the structural and electronic properties of this system. Simulations of structural changes as a function of temperature and charge doping are consistent with the observed monoclinic-orthorhombic structural transition, and the corresponding electronic structure shows good agreement with recent angle-resolved photoemission spectroscopy (ARPES) data [1]. Further analysis of the electronic structure of the system will be presented.

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Publication: [1] C. Chen, X. Chen, W. Tang, Z. Li, S. Wang, S. Ding, C. Jozwiak, A. Bostwick, E. Rotenberg, M. Hashimoto, D. Lu, J. Ruff, S. G. Louie, R. Birgeneau, Y. Chen, Y. Wang, Y. He, in preparation.

Presenters

  • Weichen Tang

    University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley

Authors

  • Weichen Tang

    University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley

  • Zhenglu Li

    University of California at Berkeley, and Lawrence Berkeley National Laboratory, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory; University of California at Berkeley, University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Steven G Louie

    University of California at Berkeley, and Lawrence Berkeley National Laboratory, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, University of California Berkeley, University of California, Berkeley, University of California at Berkeley; Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC berkeley, University of California at Berkeley and Lawrence Berkeley National Lab, UC Berkeley & Lawrence Berkeley National Laboratory