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Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this…

Using first-principles calculations, we investigate the band structures of a series of quaternary LiMgPdSn-type Heusler compounds. Our calculation results show that five compounds CoFeMnSi, CoFeCrAl, CoMnCrSi, CoFeVSi and FeMnCrSb possess…

Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…

The III-Se layered semiconductors, including InSe and GaSe, are promising optoelectronic materials due to their relatively high electron mobilities at room temperature, nonlinear optical responses, ferroelectricity, self-passivated van der…

We propose a (three-dimension) -> (one-dimension) shift of paradigm for basic understanding of Raman spectra of random Si-Ge. Fair contour modeling of Raman spectra is achieved along the linear chain approximation via 1D-cluster version of…

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…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

The newly discovered 112-type ferropnictide superconductors contain chains of As atoms that break the tetragonal symmetry between the $a$ and $b$ axes. This feature eliminates the need for uniaxial strain that is usually required to…

We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…

High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…

The higher manganese silicides (HMS), with the chemical formula MnSi$_x$($x \approx 1.73 - 1.75$), have been attracted a lot of attention due to their potential application as thermoelectric materials. While the electronic band structures…

We report a comprehensive study of the paradigmatic quasi-1D compound (TaSe4)2I performed by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles electronic structure calculations. We find it to be a zero-gap…

We report the synthesis, structure and physical properties of a new quaternary nitride LaCr$_2$Ge$_2$N. The compound crystallizes in the CeCr$_2$Si$_2$C-type structure (P4/mmm), featuring distinctive Cr$_2$N square sheets within…

One of the most important properties of very recently reported FeSe based superconductors is the robustness of their superconductivity under applied magnetic field. The synthesis and control of superconductivity in FeSe based compounds is…

By means of DFT-based first-principles calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed…

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…

We investigated several FeSe single crystals grown by two different methods by utilizing experimental techniques namely, resistivity, magnetoresistance, specific heat, scanning tunneling microscopy, and spectroscopy. The residual…