Calculation of the electronic structure of the vanadium dioxide VO2 in the monoclinic low-temperature phase M1 using the generalized transition state method

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 U) predict the insulating antiferromagnetic state. In terms of the method of generalized transition state, the nonmagnetic insulating state of VO2 in the M (1) phase with a band gap of 0.3 eV has been reproduced for the first time.