相关论文: Newly synthesized Ti5Al2C3: Electronic and optical…

In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…

The recently discovered Dirac and Weyl semimetals are new members of topological materials. Starting from them, topological superconductivity may be achieved, e.g. by carrier doping or applying pressure. Here we report high-pressure…

The opacity of graphene is known to be approximately given by the fine-structure constant $\alpha$ times $\pi$. We point out the fact that the opacity is roughly independent of the frequency and polarization of the light can be attributed…

A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…

In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…

The optical conductivity and the relevant electronic excitation processes are investigated in topologically-nontrivial MXenes, Mo$_2$HfC$_2$O$_2$ and W$_2$HfC$_2$O$_2$, utilizing first-principles calculation and effective model analysis.…

We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…

We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…

We present a temperature-dependent reflectivity study of single crystals of the ternary intermetallic compounds GdCu$_2$Ge$_2$ and GdCuAl$_3$ over a broad spectral range (100-18000 cm$^{-1}$, equivalent to 12 meV-2.23 eV) down to 13 K.…

Using the structural data of the La2CuO4 compound both in the low temperature tetragonal phase and in the isotropic phase we have derived an effective t-J model with hoppings t and superexchange interactions J extended up to fourth and…

Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…

The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…

Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…

First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…

Three-dimensional (3D) topological insulators (TIs) are new forms of quantum matter that are characterized by their insulating bulk state and exotic metallic surface state, which hosts helical Dirac fermions1-2. Very recently, BiTeCl, one…

Topological insulators generally have dielectric bulk and conductive surface states. Consequently, some of these materials have been shown to support polaritonic modes at visible and THz frequencies. At the same time, the optical properties…

The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).

The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…

Recently an improved limits on the electron electric dipole moment, \eEDM, and dimensionless constant, $k_{T,P}$, characterizing the strength of the T,P-odd pseudoscalar$-$scalar electron$-$nucleus neutral current interaction in the…

The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared…