Abstract
Possible orbital orders below the metal-insulator transition temperature in quasi-one-dimensional BaVS3 have been investigated in relation to the monoclinic lattice distortion in the insulating phase using a one-dimensional two-band Hubbard model. Orbital occupations in the ground state and optical conductivity have been calculated by means of exact diagonalization of finite size clusters. Depending on the size of crystal field splitting of the t2g levels, two different orbital orders in the t2g orbitals with the periodicity of four V ion sites along the c-axis are found to be stabilized with the lattice distortion. The on-site exchange interaction plays important role in the formation of these orbital orders.
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