相关论文: Correlation and surface effects in Vanadium Oxides

Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…

We provide an analytical solution to study the near field optical effect of a core-shell nanostructure in proximity to a flat surface, within quasi-static approximation. The distribution of electrostatic potential and field enhancement in…

The effect of quadrupole-type surface vibrations on the quadrupole response function of heavy nuclei is studied by using a model based on the solution of the linearized Vlasov equation with moving-surface boundary conditions. By using a…

The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…

Results of a previous article with the same title are retrieved by a different method. A one-component plasma is bounded by a plane surface. The plasma is fully coupled to the electromagnetic field, therefore the charge correlations are…

We present a new mathematical framework for incorporating partial coherence effects into wave optics simulations through a comprehensive surface-to-detector approach. Unlike traditional ensemble averaging methods, our dual-component…

Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…

Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the…

We study the effect of Coulomb correlations on the ultrafast optical dynamics of small metal particles. We demonstrate that a surface-induced dynamical screening of the electron-electron interactions leads to quasiparticle scattering with…

We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…

We present a joint theoretical and experimental investigation of the electronic and optical properties of vanadium pentoxide. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function.…

We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…

The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…

We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…

The idea that surface effects may play an important role in suppressing $e_g'$ Fermi surface pockets on Na$_x$CoO$_2$ $(0.333 \le x \le 0.75)$ has been frequently proposed to explain the discrepancy between LDA calculations (performed on…

We use low energy optical spectroscopy and first principles LDA+DMFT calculations to test the hypothesis that the anomalous transport properties of strongly correlated metals originate in the strong temperature dependence of their…

We study correlation effects in a three-band extended Hubbard model of Cu -- O planes within the 1/N mean field approach, in the infinite U limit. We investigate the emerging phase diagram and discuss the low energy scales associated with…

The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…

The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…

We show that to account for the full spectrum of surface fluctuations from low scattering vector qd << 1 (classical capillary wave theory) to high qd > 1 (bulk-like fluctuations), one must take account of the interface's bending rigidity at…