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By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor $\kappa$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl, we provide evidence for order-disorder type electronic ferroelectricity which is…
We have investigated temperature-dependent electronic structures of Na2IrO3 to unravel its insulating nature. Employing the combined scheme of the density-functional theory (DFT) and the dynamical mean-field theory (DMFT), we have shown…
A second neighbor $t-J+V$ model for the chain subsystem of the $Sr\_{14}Cu\_{24}O\_{41}$ has been extracted from ab-initio calculations. This model does not use periodic approximation but describes the entire chain through the use of the…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
We report a comprehensive study of dc susceptibility, specific heat, neutron diffraction, and inelastic neutron scattering measurements on polycrystalline Ba3(Cr1-xVx)2O8 samples, where x=0, 0.06, 0.15, and 0.53. A Jahn-Teller structure…
We combined scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) experiments with density functional theory (DFT) calculations to study dispersed tungsta clusters on anatase TiO$_2$(101). Following two different…
We have coupled electron microscopy and energy dispersive spectroscopy experiments with \textit{ab-initio} modeling to study the solubility and diffusion of Au in Bi$_2$Te$_3$. We found that thermal annealing of Au films results in Au…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
The $^{4}$He nucleus is a well bound and highly correlated four-nucleon system that is also found in form of $\alpha$-clusters as substructure in nuclear many-body systems. The standard single-particle shell model cannot represent these…
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond:…
We present a detailed study of the morphological features of 22 rich galaxy clusters. Our sample is constructed from a cross-correlation of optical (Abell+APM) data with X-ray (0.1 - 2.4) keV ROSAT pointed observations. We systematically…
The magnetic and electronic properties of Sr1-xLaxRuO3 were studied by means of dc-magnetization, ac-susceptibility, specific heat, and electrical resistivity measurements. The dc-magnetization and ac-susceptibility measurements have…
(Shortened Abstract). We analyze a redshift sample of Abell/ACO clusters and compare them with numerical simulations based on the truncated Zel'dovich approximation (TZA), for a list of eleven dark matter (DM) models. For each model we run…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…