Abstract
The metal–insulator transition (MIT) in BaVS 3 is discussed with a one-dimensional two-band Hubbard model by means of the exact diagonalization of finite-size clusters. In the calculations, the degeneracy of vanadium t 2 g orbitals, the on-site Coulomb and exchange interactions and a crystal field, which split the t 2 g level into the a 1 g and e g levels, are considered. It is found that when the energy level splitting between the a 1 g and e g levels is small, both the a 1 g and e g orbitals are partially occupied and the ground state with a large periodic disproportionation in the a 1 g and e g orbital occupations is obtained, if the effects of a monoclinic lattice distortion observed in the insulating phase are considered. From the results, it is expected that the MIT is caused by a strong electron–lattice coupling and the resultant formation of an orbital density wave accompanied by the small component of a charge density wave.
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