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Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…

The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…

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…

There has been growing interest in perovskite BaSnO3 due to its desirable properties for oxide electronic devices including high electron mobility at room temperature and optical transparency. As these electronic and optical properties…

The quantum efficiencies (QE) of photocathodes consisting of bulk Nb substrates coated with thin films of Cs2Te are reported. Using the standard recipe for Cs2Te deposition developed for Mo substrates (220 {\AA} Te thickness), a QE ~11% -…

The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)--- an accurate many body theory---…

The electronic structures of the Heusler type compounds Fe$_{3-x}V$_x$Si in the concentration range between x = 0 and x = 1 have been probed by photoemission spectroscopy (PES). The observed shift of Si 2p core- level and the main valence…

We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functional theory, and…

The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…

Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…

The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

The discovery of synthetically accessible organic semiconductors with exceptional performance remains a critical bottleneck in materials science. While these materials offer compelling advantages - structural modularity, mechanical…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…

The properties of photoemission electron sources determine the ultimate performance of a wide class of electron accelerators and photon detectors. To date, all high-efficiency visible-light photocathode materials are either polycrystalline…

The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

Palladium diselenide (PdSe$_2$) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the…