Related papers: Work function of {\alpha}-Fe_{2}O_{3} : a DFT calc…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
We calculate planar tree level one-point functions of non-protected operators in the defect conformal field theory dual to the D3-D5 brane system with k units of the world volume flux. Working in the operator basis of Bethe eigenstates of…
Several authors have suggested that the surfaces of vanishing potential generated by the electrostatic fields from a distribution of point charges resemble triply periodic minimal surfaces (TPMS) corresponding to the positions of the point…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
Suppose that $\alpha \in (0,2)$ and that $X$ is an $\alpha$-stable-like process on $\R^d$. Let $F$ be a function on $\R^d$ belonging to the class $\bf{J_{d,\alpha}}$ (see Introduction) and $A_{t}^{F}$ be $\sum_{s \le t}F(X_{s-},X_{s}), t>…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
We introduce analytic functionals which act on the crossing equation for CFTs in arbitrary spacetime dimension. The functionals fully probe the constraints of crossing symmetry on the first sheet, and are in particular sensitive to the OPE,…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
The surface magnetization of Fe$_3$GeTe$_2$ was examined by low-energy electron microscopy (LEEM) using an off-normal incidence electron beam. We found that the 180$^o$ domain walls are of Bloch type. Temperature-dependent LEEM measurements…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
Magnetite ferrite (Fe3O4) nanoparticles have attracted considerable interest due to their tunable physico-chemical properties and relevance in functional materials. In this work, uncoated Fe3O4 nanoparticles and surface-modified Fe3O4…
We construct T^2-symmetric charged AdS black holes in conformal gravity. The most general solution up to an overall conformal factor contains three non-trivial parameters: the mass, electric charge and a quantity that can be identified as…