Ab initio molecular dynamics study of the structural and electronic transition in VO2

Dušan Plašienka, Roman Martoňák, and Marcus C. Newton
Phys. Rev. B 96, 054111 – Published 15 August 2017
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Abstract

The temperature-induced structural and electronic transformation in VO2 between the monoclinic M1 and tetragonal rutile phases was studied by means of ab initio molecular dynamics, based on density functional theory with Hubbard correction (DFT+U). We compare the structure of both phases, transition temperature and atomic fluctuations both above and below the transition, as well as the phonon density of states and scattering intensity of centroid position, with experimental data. The good quantitative agreement indicates that the chosen DFT+U scheme is able to provide a fairly good description of the energetics of the system. Analysis of the dynamical processes associated with the structural transformation was carried out on the atomic scale by following the time evolution of dimerization amplitudes of vanadium atom chains and the twisting angle of vanadium dimers. The electronic transition was studied by tracing the changes in projected densities of states and their correlation with the evolution of the structural transformation. Our results reveal a strong interconnection between the structural and electronic transformations and show that they take place on the same time scale.

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  • Received 17 March 2017
  • Revised 20 July 2017

DOI:https://doi.org/10.1103/PhysRevB.96.054111

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dušan Plašienka* and Roman Martoňák

  • Department of Experimental Physics, Comenius University in Bratislava, Mlynská Dolina F2, 842 48 Bratislava, Slovakia

Marcus C. Newton

  • Department of Physics & Astronomy, University of Southampton, Southampton SO17 1BJ, United Kingdom

  • *plasienka@fmph.uniba.sk

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Issue

Vol. 96, Iss. 5 — 1 August 2017

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