The effect of external pressure on the parameters of phase transiton in vanadium dioxide has been studied theoretically by means of quantum chemistry with use of cyclic (VO 2 ) 8 models with minimized strains in the closed chain. The external pressure was created by a regular ring of He atoms with decreasing He -He interatomic distances confining vanadia species. The calculated values of external pressure related to phase transition in vanadium dioxide as well as those of transition energy have been found to argee well with literature data. When increasing the coordination number of vanadium atoms to that characteristic of the bulk structure, the necessary pressure has been found to decrease. Nevertheless, in general, this circumstance has no effect on the conclusion on aptitude of the cyclic model used.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.