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

Ab initio molecular dynamics study of the structural and electronic transition in VO2
Ab initio molecular dynamics study of the structural and electronic transition in VO2
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.
Metal-insulator transition, Phase transition, Peierls transition, Structural order parameter
1550-235X
Plašienka, Dušan
d5fe29cb-1f5c-4b79-b4e3-d2ab8bd084e5
Martoňák, Roman
776ecb20-9f24-4d6d-9b32-4470c046b2d6
Newton, Marcus
fac92cce-a9f3-46cd-9f58-c810f7b49c7e
Plašienka, Dušan
d5fe29cb-1f5c-4b79-b4e3-d2ab8bd084e5
Martoňák, Roman
776ecb20-9f24-4d6d-9b32-4470c046b2d6
Newton, Marcus
fac92cce-a9f3-46cd-9f58-c810f7b49c7e

Plašienka, Dušan, Martoňák, Roman and Newton, Marcus (2017) Ab initio molecular dynamics study of the structural and electronic transition in VO2. Physical Review B, 96 (5), [054111]. (doi:10.1103/PhysRevB.96.054111).

Record type: Article

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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LC16550B - Accepted Manuscript
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Accepted/In Press date: 26 July 2017
e-pub ahead of print date: 15 August 2017
Keywords: Metal-insulator transition, Phase transition, Peierls transition, Structural order parameter

Identifiers

Local EPrints ID: 412764
URI: http://eprints.soton.ac.uk/id/eprint/412764
ISSN: 1550-235X
PURE UUID: 1f82b069-19dc-42f7-b442-2922b431e98e
ORCID for Marcus Newton: ORCID iD orcid.org/0000-0002-4062-2117

Catalogue record

Date deposited: 01 Aug 2017 16:31
Last modified: 22 Nov 2021 05:37

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Contributors

Author: Dušan Plašienka
Author: Roman Martoňák
Author: Marcus Newton ORCID iD

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