相关论文: Correlation and surface effects in Vanadium Oxides

The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…

BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…

We study the transfer of spectral weight in the optical spectra of a strongly correlated electron system as a function of temperature and interaction strength. Within a dynamical mean field theory of the Hubbard model that becomes exact in…

We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer…

The near-field interaction of an atom with a dielectric surface is inversely proportional to the cube to the distance to the surface, and its coupling strength depends on a dielectric image coefficient. This coefficient, simply given in a…

We present an efficient method for incorporating the dynamical effects of the screening of the Hubbard U by electronic degrees of freedom in the solid into the single site dynamical mean field approximation. The formalism is illustrated by…

In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion…

We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…

We investigate the core level spectra of Ca(1-x)Sr(x)RuO(3) employing high resolution photoemission spectroscopy. Sample surface appears to be dominated by the contributions from Ru-O layers. Sr 3p core level spectra are sharp and…

In this work, we reveal a curious type of moir\'e effect that selectively modifies the surface states of bulk crystal. We synthesize mixed-dimensional heterostructures consisting of a noble gas monolayer grow on the surface of bulk Bi(111),…

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…

Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…

Models of organic bulk heterojunction photovoltaics which include the effect of spatially varying composition of donor/acceptor materials are developed and analyzed. Analytic expressions for the current-voltage relation in simplified cases…

We investigate the electronic structure of 4d transition metal oxides, CaRuO3 and SrRuO3. The analysis of the photoemission spectra reveals significantly weak electron correlation strength (U/W ~ 0.2) as expected in 4d systems and resolves…

In a system with long-ranged correlations, the behavior of correlation functions is sensitive to the presence of a boundary. We show that surface deformations strongly modify this behavior as compared to a flat surface. The modified near…

The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…

Surface recombination has a major impact on the open-circuit voltage ($V_\text{oc}$) of organic photovoltaics. Here, we study how this loss mechanism is influenced by imbalanced charge transport in the photoactive layer. As a model system,…

Using self-assembly techniques, x-ray reflectivity measurements, and computer simulations, we study the effective interaction between charged polymer rods and surfaces. Long-time Brownian dynamics simulations are used to measure the…

Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…

The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…