相关论文: Work function and surface stability of tungsten-ba…

We report the electrical resistivity, thermoelectric power, and thermal conductivity of single-crystalline and sintered samples of the 5d pyrochlore oxide CsW2O6. The electrical resistivity of the single crystal is 3 mohm cm at 295 K and…

Weyl Semimetals (WSMs), a recently discovered topological state of matter, exhibit an electronic structure governed by linear band dispersions and degeneracy (Weyl) points leading to rich physical phenomena, which are yet to be exploited in…

The influence of the growth conditions as well as the device design on the device performance of (GaIn)As/Ga(AsSb)/(GaIn)As "W"-quantum well lasers is investigated. To this purpose, the epitaxy process is scaled to full two inch substrates…

Topological semimetals are currently attracting increasing interest due to their potential applications in topological qubits and low-power electronics, which are closely related to their thermal transport properties. In this work, by…

The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…

The band inversion in topological phase matters bring exotic physical properties such as the emergence of a topologically protected surface states. They strongly influence the surface electronic structures of the investigated materials and…

Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…

The metallic delafossites host ultra-high mobility carriers in the bulk, while at their polar surfaces, intrinsic electronic reconstructions stabilise markedly distinct electronic phases, from charge-disproportionated insulators, to…

The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…

Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…

Protected surface states arising from non-trivial bandstructure topology in semimetals can potentially enable new device functionalities in compute, memory, interconnect, sensing, and communication. This necessitates a fundamental…

The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…

The vibrational spectra and short-range structure of the brownmillerite-type oxide Ba$_{2}$In$_{2}$O$_{5}$ and its hydrated form BaInO$_{3}$H, are investigated by means of Raman, infrared, and inelastic neutron scattering spectroscopies…

The structure and dehydration mechanism of the proton conducting oxide Ba$_{2}$In$_{2}$O$_{5}$(H$_{2}$O)$_{x}$ are investigated by means of variable temperature Raman spectroscopy together with inelastic neutron scattering. At room…

High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…

We have investigated the electronic structure of Ba4NbIr3O12 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

Analysis of kinetic literature suggests several electronic rearrangements above 600K involving O- (subperoxides) in YBa2Cu3Oy. Slow cooling to 260K produces a Tc=50K level with conventional plane and cell volume contracted varieties (P-V-),…

Comparison between single- and the poly-crystalline structures provides essential information on the role of long-range translational symmetry and grain boundaries. In particular, by comparing single- and poly-crystalline transition metal…

In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…

We present a comprehensive study on the low-temperature orthorhombic phase of Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ based on the Korringa-Kohn-Rostoker-Green function approach. Using this bandstructure method in combination with the coherent…