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Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…
The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor…
We investigate the formation and evolution of Au-CO single-molecule break junctions. The conductance histogram exhibits two distinct molecular configurations, which are further investigated by a combined statistical analysis. According to…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
The spin-dependent band structure of CoS$_2$ which is a candidate for a half-metallic ferromagnet was investigated by both spin- and angle-resolved photoemission spectroscopy and theoretical calculations, in order to reappraise the…
Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Multifragment disintegrations, measured for central Au + Au collisions at E/A = 35 MeV, are analyzed with the Statistical Multifragmentation Model. Charge distributions, mean fragment energies, and two-fragment correlation functions are…
The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
We analyze both the stationary and time-dependent properties of molecular states in atomic chains on a surface, some of which are composed of atomic states decoupled from the substrate - a phenomenon analogous to dark states in quantum dot…
Large scale shell model calculations in two major oscillator shells (sd and pf) describe simultaneously the super-deformed excited band of 36Ar and its low-lying states of dominant sd character. In addition, several two particle two hole…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…