Electron localization in a one-dimensional nanoscopic system: A combined exact diagonalization - an ab initio approach

Article

关键词: METAL-INSULATOR-TRANSITION;    LUTTINGER-LIQUID BEHAVIOR;    T-J MODEL;    NEAREST-NEIGHBOR;    HUBBARD-MODEL;    WAVE-FUNCTION;    FERMI-LIQUID;    DENSITY;    RANGE;   

DOI  :  10.1103/PhysRevB.64.161105

来源: SCIE

【 摘 要 】

Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are essentially localized for the interatomic distance R similar to2.0 Angstrom for s-like states, when the quasiparticle mass is divergent. The momentum distribution dispersion is proposed to define the localization order parameter. Dimerization and zero-point energies are also discussed. The method provides convergent results for N greater than or equal to -8 atoms.

【 授权许可】

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