Ab Initio Electronic Structure of Potassium Blue Bronze, K0.3MoO3

초록

We determine the electronic structure and the Fermi surface of the quasi-one-dimensional conductor potassium blue bronze, K0.3MoO3, by using the adaptive-coordinate real-space electronic structure method and ab initio pseudopotentials within density functional theory. The self-consistent valence electron density is characterized by cylindrical topology along the MoO chains, indicating a strong anisotropy in the electron transport. The energy band structure shows two partially-filled bands isolated from the rest of the states. These bands disperse mainly along the chain direction, which is in good agreement with experimental data from angle-resolved photoemission spectroscopy. The topology of the Fermi surface is planar and open, and the nesting wave vector is predicted to be the commensurate charge density wave vector.

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