Related papers: Electron localization : band-by-band decomposition…
The unconventional superconductivity in the newly discovered iron-based superconductors is intimately related to its multi-band/multi-orbital nature. Here we report the comprehensive orbital characters of the low-energy three-dimensional…
In this work we re-formulate and solve the self-consistent theory for localization to a Bose-Einstein condensate expanding in a 3D optical speckle. The long-range nature of the fluctuations in the potential energy, treated in the…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Partial electron localization in a finite-size superlattice placed in an electric field is considered. The role of electric field in forming of quasilocalized states is investigated. A quantitative criterion for the degree of partial…
A survey is presented of current investigations of the impact of band structure effects on various aspects of the interaction of charged particles with real solids. The role that interband transitions play in the decay mechanism of bulk…
Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…
We find novel polar orders that yield electron (e-) and hole (h+) gas and depend on surface terminations, using density functional theory (DFT) that, unlike existing reports, relaxed all the ion positions of ATiO3 having spontaneous…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
We theoretically study the Anderson localization of a matter wave packet in a one-dimensional disordered potential. We develop an analytical model which includes the initial phase-space density of the matter wave and the spectral broadening…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Iron chalcogenide superconductors are multi-band systems with strong electron correlations. Here we use angle-resolved photoemission spectroscopy to study band dependent correlation effects in single-layer FeSe/Nb:BaTiO3/KTaO3, a new iron…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The polarization properties of a magnetophotonic crystal at the frequencies located in the vicinity of ferromagnetic resonance are studied. The investigations are curried out taking into consideration the fact that the magnitude of material…
Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in…
Calculating the density-density correlation function for disordered wires, we study localization properties of wave functions in a magnetic field. The supersymmetry technique combined with the transfer matrix method is used. It is…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…