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The local electronic structure on nanoscale chains is investigated theoretically. We propose a mechanism to explain the even-odd oscillation of length distribution of atom chains. We study the spatial peak structure as obtained by scanning tunneling microscopy (STM) constant-current topography as a function of the electron-electron interaction, band filling and temperature. The site-dependent magnetic moment is also examined.
The charge distribution in RFeAsO$_{1-x}$F$_x$ (R=La, Sm) iron pnictides is probed using As nuclear quadrupole resonance. Whereas undoped and optimally-doped or overdoped compounds feature a single charge environment, two charge environments are dete
We investigate the electronic and structural changes at the nanoscale in vanadium dioxide (VO2) in the vicinity of its thermally driven phase transition. Both electronic and structural changes exhibit phase coexistence leading to percolation. In addi
We calculate ground-state energies and density distributions of Hubbard superlattices characterized by periodic modulations of the on-site interaction and the on-site potential. Both density-matrix renormalization group and density-functional methods
The crystal structures and the physical (magnetic, electrical transport and thermodynamic) properties of the ternary compounds CeRhSi2 and Ce2Rh3Si5 (orthorhombic CeNiSi2- and U2Co3Si5-type structures, respectively) were studied in wide ranges of tem
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less computationa