Theoretical study on the pressure-induced phase transition in vanadium dioxide

Abstract

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.