Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide

Lu, Haichang; Clark, Stewart; Guo, Yuzheng; Robertson, John

doi:10.1039/d0cp01929a

Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide

Lu, Haichang; Clark, Stewart; Guo, Yuzheng; Robertson, John

Authors

Haichang Lu

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

Yuzheng Guo

John Robertson

Abstract

We compare various calculation methods to determine the electronic structures and energy differences of the phases of VO2. We show that density functional methods in the form of GGA+U are able to describe the enthalpy difference (latent heat) between the rutile and M1 phases of VO2, and the effect of doping on the transition temperature and on the band gap of the M1 phase. An enthalpy difference of ΔE0 = −44.2 meV per formula unit, similar to the experimental value, is obtained if the randomly oriented spins of the paramagnetic rutile phase are treated by a non-collinear spin density functional calculation. The predicted change in the transition temperature of VO2 for Ge, Si or Mg doping is calculated and is in good agreement with the experiment data.

Citation

Lu, H., Clark, S., Guo, Y., & Robertson, J. (2020). Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide. Physical Chemistry Chemical Physics, 22(24), 13474-13478. https://doi.org/10.1039/d0cp01929a

Journal Article Type	Article
Acceptance Date	Jun 2, 2020
Online Publication Date	Jun 5, 2020
Publication Date	Jun 28, 2020
Deposit Date	Jul 9, 2020
Publicly Available Date	Jun 2, 2021
Journal	Physical Chemistry Chemical Physics
Print ISSN	1463-9076
Electronic ISSN	1463-9084
Publisher	Royal Society of Chemistry
Peer Reviewed	Peer Reviewed
Volume	22
Issue	24
Pages	13474-13478
DOI	https://doi.org/10.1039/d0cp01929a