Related papers: The 5f localization/delocalization in square and h…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper…
The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition…
Symmetry forbidden effects in crystals may emerge in a local environment that breaks the symmetries. Yet these hidden physical effects were only discussed in centrosymmetric crystals. Here we propose that hidden physical effects can be…
We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and minimal tight-binding model, parameterized to provide an…
The generally accepted view that spin polarization is induced by the asymmetry of the global crystal space group has limited the search for spintronics [1] materials to non-centrosymmetric materials. Recently it has been suggested that spin…
The effect of smooth shape changes of metallic nanoparticles on localized surface plasmon resonances is assessed with a boundary integral equation method. The boundary integral equation method allows compact expressions of nanoparticle…
We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the…
A comprehensive analysis of hybrid TM-TE polarized surface electromagnetic waves supported by different few-layer anisotropic metasurfaces is presented. A generalized 4$\times$4 T-matrix formalism for arbitrary anisotropic 2D layers is…
Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization,…
We study the spin-dependent electronic structure of UTe and UT_{2}Si_{2} (T=Cu and Mn) compounds with a combination of x-ray magnetic circular dichroism measurements and first principle calculations. By exploiting the presence of sizable…
Exploring hidden effects that have been overlooked given the nominal global crystal symmetry but are indeed visible in solid-state materials has been a fascinating subject of research recently. Here, we introduce a novel hidden Zeeman-type…
The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. This transition has…
Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the…
We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…
We consider recently introduced solutions of Einstein gravity with minimally coupled massless scalars. The geometry is homogeneous, isotropic and asymptotically anti de-Sitter while the scalar fields have linear spatial-dependent profiles.…