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Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…
The energies, widths, and shapes of features observed in the total energy distributions in field emission from W(100) and W(111) are compared with the results of a full-potential LAPW calculation of the surface density of states based on a…
Thermophotovoltaics (TPVs) have the potential to exhibit higher power conversion efficiencies than traditional photovoltaics (PVs), with a broad range of applicability from waste recovery systems to aerospace solutions. They operate by…
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophysical research interest. Among all these compounds, BaO…
We performed a comprehensive angle-resolved photoemission spectroscopy study of the electronic band structure of LaOFeAs single crystals. We found that samples cleaved at low temperature show an unstable and highly complicated band…
A self-consistent model is developed for the surface and bulk states of thin Y_{1-y}Ca_yBa_2Cu_3O_{7-\delta} (YCBCO) films. The dispersions of the chain and plane layers are modelled by tight-binding bands, and the electronic structure is…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
We present a sample of 32 stars of spectral types G and K, and luminosity classes I to V, with moderate activity levels, covering four orders of magnitude of surface gravity and a representative range of effective temperature. For each star…
The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001)…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Perovskite alkaline earth stannates, such as $BaSnO_3$ and $SrSnO_3$, showing light transparency and high electrical conductivity (when doped), have become promising candidates for novel optoelectrical devices. Such devices are mostly based…
Type-II W-lasers have made an important contribution to the development of mid-infrared laser diodes. In this paper, we show that a similar approach can yield high performance lasers in the optical communications wavelength range.…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
The lower mantle of Earth, characterized by pressures of 24-127 GPa and temperatures of 1900-2600 K, is still inaccessible to direct observations. In this work, we investigate by first principles the stability, phase diagram, elastic…
We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…
Topological insulators are a class of materials with insulating bulk but protected conducting surfaces due to the combination of spin-orbit interactions and time-reversal symmetry. The surface states are topologically non-trivial and robust…
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…
By means of high-resolution electron energy loss spectroscopy, we investigate the low-energy excitation spectrum of transition-metal monopnictides hosting Weyl fermions. We observe gapped plasmonic modes in (001)-oriented surfaces of single…
Electron transport is studied in surface oxidized single-crystal copper thin films with a thickness of up to 5.6 nm by applying density functional theory and density functional tight binding methods to determine electron transport…
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…