Calculation of the Electronic Structure of the Vanadium Dioxide VO_2 in the Monoclinic Low-Temperature Phase M_1 Using the Generalized Transition State Method

摘要

It is known that the ground state of the vanadium dioxide in the low-temperature monoclinic phase M_1 is a nonmagnetic insulator. The calculations in the local-density approximation (LDA) predict the metallic nonmagnetic state, whereas the calculations in terms of the LDA + U approach (local-density approximation with explicit allowance for on-site Coulomb correlations V) predict the insulating antiferromagnetic state. In terms of the method of generalized transition state, the nonmagnetic insulating state of VO_2 in the M_1 phase with a band gap of 0.3 eV has been reproduced for the first time.