相关论文: Correlation and surface effects in Vanadium Oxides
Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are…
In soft matter structure couples to flow and vice versa. Complementary to structural investigations, we here are interested in the determination of particle velocities of charged colloidal suspensions of different structure under flow. In a…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the…
We investigated the inhomogeneous electronic properties at the surface and interior of VO_{2} thin films that exhibit a strong first-order metal-insulator transition (MIT). Using the crystal structural change that accompanies a VO_{2} MIT,…
Correlation functions are sensitive to the presence of a boundary. Surface modulations give rise to modified near surface correlations, which can be measured by scattering probes. To determine these correlations, we develop a perturbative…
Dense suspensions of small strongly interacting particles are complex systems, which are rarely understood on the microscopic level. We investigate properties of dense suspensions and sediments of small spherical Al_2O_3 particles in a…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
Recent studies have revealed that the interlayer interaction in two-dimensional (2D) layered materials is not simply of van der Waals character but could coexist with quasi-bonding character. Here we classify the interlayer quasi-bonding…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
Materials with strong electronic Coulomb interactions play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect…
In this work we employ the $GW$ approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS$_2$. For the bulk system, we…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…