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Cover Image for Modelling the enthalpy change and transition temperature dependence of the metal-insulator transition in pure and doped vanadium dioxide.

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

Haichang Lu, Stewart Clark, Yuzheng Guo, John Robertson

Jun 22, 2020

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...

Published by: Phys Chem Chem Phys