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Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
The layered ternary sp conductor NaAlSi, possessing the iron-pnictide "111" crystal structure, superconducts at 7 K. Using density functional methods, we show that this compound is an intrinsic (self-doped) low-carrier-density semimetal…
Fe$_{3}$Si/Ge(Fe,Si)/Fe$_{3}$Si thin film stacks were grown by a combination of molecular beam epitaxy and solid phase epitaxy (Ge on Fe$_{3}$Si). The stacks were analyzed using electron microscopy, electron diffraction, and synchrotron…
Since their discovery around a century ago, the structure and chemistry of the multi-functional half-Heusler semiconductors have been studied extensively as three component systems. The elemental groups constituting these ternary compounds…
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of…
The symmetry and structure of the superconducting gap in the Fe-based superconductors are the central issue for understanding these novel materials. So far the experimental data and theoretical models have been highly controversial. Some…
The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…
The application of semiconductors with optical properties has grown significantly in the development of semiconductor photovoltaics. Here, we explore the electronic and optical properties of ternary transition metal sulfide…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…
First-principles calculations are performed to investigate the electronic states of 1/1 and 2/1 approximants with the composition Al$_{15}$Zn$_{40}$Mg$_{45}$ which is close to the quasicrystal (QC) Al$_{14.9}$Zn$_{41.0}$Mg$_{44.1}$ in which…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for…
We report on a comparative study of the crystal structure and the magnetic properties of FeSe1-x (x= 0.00 - 0.15) superconducting samples by neutron powder diffraction and magnetization measurements. The samples were synthesized by two…
The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs of insulation. It is still challenge to predict DAS-like…
We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties of Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these…
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…