Related papers: Predicted MAX phase Sc2InC: Dynamical stability, v…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
We study the main intra-band and inter-band transport properties at zero temperature of free electron-like system undergoing a topological reconstruction of the Fermi surface for the two-dimensional and three-dimensional case. The…
The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl$_{2}$) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl$_{2}$ is 0.17 eV/unit cell more…
We investigate the electronic and magnetic properties as well as lattice dynamics and spin-phonon coupling of $\beta$-Na$_{0.33}$V$_2$O$_5$ using temperature-dependent Raman scattering, dc-magnetization and dc-resistivity, x-ray…
This work demonstrates the viability of scandium oxide deposition on silicon by means of high pressure sputtering. Deposition pressure and radio frequency power are varied for optimization of the properties of the thin films and the ScOx-Si…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
We study ultracold fermionic atoms trapped in an optical lattice with harmonic confinement by combining the real-space dynamical mean-field theory with a two-site impurity solver. By calculating the local particle density and the pair…
The chalcopyrite Cu(In,Ga)S${_2}$ has gained renewed interest in recent years due to the potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
We present a density functional theory investigation of the pressure dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe2. The calculated ground-state…
Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…
The pressure-induced reemergence of the second high-Tc superconducting phase (SC-II) in the alkali-metal intercalated AxFe2-ySe2 (A = K, Rb, Cs, Tl) remains an enigma and proper characterizations on the superconducting- and normal-state…
There is growing interest in using ultrafast light pulses to drive functional materials into nonequilibrium states with novel properties. The conventional wisdom is that above gap photoexcitation behaves similarly to raising the electronic…
Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
The effect of the presence of electron-phonon (e-ph) coupling in the SiC, GeC and SnC hybrids is studied in the framework of the ab initio perturbation theory. The electronic bang gap thermal dependence reveals a normal monotonic decrease…
Most paints contain pigments that absorb light and fade over time. A robust alternative can be found in nature, where structural coloration arises from the interference of light with submicron features. Plant-derived, cellulose nanocrystals…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…