Related papers: Newly synthesized Ti5Al2C3: Electronic and optical…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
The optical conductivity of heavy fermions can reveal fundamental properties of the charge carrier dynamics in these strongly correlated electron systems. Here we extend the conventional techniques of infrared optics on heavy fermions by…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
The suitability of Ti as a band gap modifier for $\alpha$-Ga$_2$O$_3$ was investigated, taking advantage of the isostructural {\alpha}-phases and high band gap difference between Ti$_2$O$_3$ and Ga$_2$O$_3$. Films of Ti:Ga$_2$O$_3$, with a…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
We present a study of the thermodynamic and physical properties of Ta5Si3 compounds by means of density functional theory based calculations. Among the three different structures (D8m, D8l, D88), the D8l structure (Cr5B3-prototype) is the…
Silicon telluride (Si2Te3) is a silicon-based 2D chalcogenide with potential applications in optoelectronics. It has a unique crystal structure where Si atoms form Si-Si dimers to occupy the "metal" sites. In this paper, we report an ab…
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 electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
The optical properties of dielectric plates coated with gapped graphene are investigated on the basis of first principles of quantum electrodynamics. The reflection coefficients and reflectivities of graphene-coated plates are expressed in…
Based on first-principles calculations, we show that stoichiometric TaSe3, synthesized in space group P21/m, belongs to a three-dimensional (3D) strong topological insulator (TI) phase with Z2 invariants (1;100). The calculated surface…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Topological insulator (TI) materials such as Bi2Te3 and Bi2Se3 have attracted strong recent interests. Large scale, high quality TI thin films are important for developing TI-based device applications. In this work, structural and…
In nanophotonics, small mode volumes, high-quality factor (Q) resonances, and large field enhancements without metals, fundamentally scale with the refractive index and are key for many implementations involving light-matter interactions.…
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…