Related papers: Electronic Structure of a Chain-like Compound: TlS…
We have performed soft x-ray and ultrahigh-resolution laser-excited photoemission measurements on tetragonal FeSe, which was recently identified as a superconductor. Energy dependent study of valence band is compared to band structure…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…