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Motivated by the earlier experimental results and \textit{ab initio} studies on the electronic structure of layered ruthenates (Sr$_2$RuO$_4$ and Ca$_2$RuO$_4$) we introduce and investigate the multiband $d-p$ charge transfer model…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Using angle-resolved photoemission spectroscopy, we show the direct evidence of charge transfer between adsorbed molecules and metal substrate, i.e. chemisorption of CO on Pt(111) and Pt-Sn/Pt(111) 2x2 surfaces. The observed band structure…
The one-particle spectral function and its orbital composition are investigated in a three-orbital model for the undoped parent compounds of the iron-based superconductors. In the realistic parameter regime, where results best fit…
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…
We develop a theory describing a parameter based phase diagram to be associated with materials incorporating skipped valence ions\cite{Varma}. We use a recently developed tight-binding approach for the bismuthates to study the phase diagram…
Fundamental electronic principles underlying all transition metal compounds are the symmetry and filling of the $d$-electron orbitals and the influence of this filling on structural configurations and responses. Here we use a sensitive…
We use a quasi-Corbino sample geometry with independent contacts to different edge states in the quantum Hall effect regime to investigate a charge redistribution between cyclotron-split edge states at high imbalance. We also modify…
To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
The orbital magnetic moment is still surprisingly not well understood, in contrast to the spin part. Its description in finite systems, such as isolated atoms and molecules, is not problematic, but it was only recently that a rigorous…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Topologically nontrivial materials host protected edge states associated with the bulk band inversion through the bulk-edge correspondence. Manipulating such edge states is highly desired for developing new functions and devices practically…
We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the…
Theory of low temperature kinetic phenomena in metals without inversion center is developed. Kinetic properties of a metal without inversion center are described by four kinetic equations for the diagonal (intra-band) and the off-diagonal…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…