Related papers: Newly synthesized Ti5Al2C3: Electronic and optical…

First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…

We have studied the optical properties of the heavy-fermion compound UNi2Al3 at frequencies between 100 GHz and 1 THz (3 cm^-1 and 35 cm^-1), temperatures between 2 K and 300 K, and magnetic fields up to 7 T. From the measured transmission…

In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…

Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…

The dielectric properties of alpha-MgH2 are investigated in the photon energy range between 1 and 6.5 eV. For this purpose, a novel sample configuration and experimental setup are developed that allow both optical transmission and…

The magnetic and optical properties of titanium dichalcogenide compounds, TiX$_2$ (X = S, Se and Te) have been calculated by first principles calculations using density functional theory (DFT) as implemented in SIESTA code. A 3x3 supercell…

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…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of \b{eta}-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV…

We present a systematic first-principles study of the structural, elastic, electronic, optical and thermodynamics properties of the sulvanite compounds Cu3TMS4 (TM = V, Nb and Ta). The structural, elastic and electronic properties are in…

In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…

In an ideal 3D topological insulator (TI), the bulk is insulating and the surface conducting due to the existence of metallic states that are localized on the surface; these are the topological surface states. Quaternary Bi-based compounds…

Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…

New generation concentrated solar power (CSP) plants require new solar receiver materials with selective optical properties and excellent corrosion resistance against molten salts. MAX phases are promising materials for CSP applications due…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…

First-principles calculations are performed to study the structural and optoelectronic properties of the newly synthesized nonisovalent and lattice-matched (Si2)0.6(AlP)0.4 alloy [T. Watkins et al., J. Am. Chem. Soc. 2011, 133, 16212.] We…

Bi2Se3 is a prototypical topological insulator which has a small band gap (~0.3 eV) and topologically protected conducting surface states. This material exhibits quite strong thermoelectric effects. Here we show in a mechanically exfoliated…

This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…

Sub-micrometer thin films are promising platforms for emerging flexible photovoltaic devices. Although the current market already produces efficient solar cells, the average wafer thickness of these devices remains far from the…

The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…