Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Abstract

Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. The electronic structure of vanadium sesquioxide V 2 O 3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment. © 2014 AIP Publishing LLC.

Band alignment calculation of dielectric films on VO2

“…But the key point in this work is to evaluate the dielectric quality for VO 2 based MIT FET with a certain reference criterion (BO ~1 eV), so the specific band gap values are not so significant herein. An antiferromagnetic setting of VO 2 is always kept during geometry and electronic calculations, as in our previous reports [26,27].…”

Facile synthesis and phase transition of V2O3 nanobelts

“…[4] Vanadium sesquioxide (V2O3) is a typical MIT material exhibiting phase transition from the metallic and paramagnetic to insulating and antiferromagnetic state at a transition temperature of ~ 150 K. [5] A lot of efforts have been made to tune the phase transition temperature (Tc) of V2O3 by strain, [6] pressure [7] and doping. [8] But the effect of dimensionality on the MIT of V2O3 was still unknown. Quasi-one dimensional (1D) MIT materials are expected to show different transition behaviour to their bulk counterparts due to the large quantum fluctuations at low dimensions.…”

Электронно-Микроскопическое Исследование Кинетики Слоевой И Островковой Кристаллизации Аморфных Пленок v-=sub=-2-=/Sub=-O-=sub=-3-=/Sub=-, Осажденных Импульсным Лазерным Напылением

“…Проводимые в настоящее время многочисленные тео-ретические и экспериментальные исследования струк-туры и свойств полуторной окиси ванадия (V 2 O 3 ) обусловлены наличием фазовых переходов типа ме-талл−изолятор и металл−полупроводник, зависящих от температуры, давления и концентрации легирующих примесей [1][2][3]. Так, выше 150 K проводимость V 2 O 3 возрастает на 7 порядков вследствие перехода изолятор (антиферромагнетик) с моноклинной структурой -ме-талл с ромбоэдрической структурой.…”