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Compound semiconductors have been the predominant building blocks for the current mid-infrared thermophotovoltaic devices relevant to sub-2000 K heat conversion and power beaming. However, the prohibitively high cost associated with these…
The electronic structures of the Heusler type compounds Fe$_{3-x}V$_x$Si in the concentration range between x = 0 and x = 1 have been probed by photoemission spectroscopy (PES). The observed shift of Si 2p core- level and the main valence…
Electronic structures of superconducting Re24Nb5 and Re24Ti5 have been calculated employing the full-potential local-orbital method within the density functional theory. The investigations were focused on the influence of the antisymmetric…
We report here that a new superconducting phase with much higher Tc has been found in K intercalated FeSe compound with excess Fe. We successfully grew crystals by precisely controlling the starting amount of Fe. Besides the superconducting…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are introduced by calculating their basic structural, electronic and phononic properties using density functional theory. Both the gradient-corrected PBE functional…
We consider electrons on a honeycomb or triangular lattice doped to the saddle point of the bandstructure. We assume system parameters are such that spin density wave (SDW) order emerges below a temperature $T_N$ and investigate the nature…
The emergence of hexagonal Ge (2H-Ge) as a candidate direct-gap group-IV semiconductor for Si photonics mandates rigorous understanding of its optoelectronic properties. Theoretical predictions of a "pseudo-direct" band gap, characterized…
The room temperature ``metallic'' properties of the quasi-one-dimensional charge density wave system (TaSe4)2I differ markedly from those expected of either a Fermi or a Luttinger Liquid. We discuss evidence for the simplest possible…
Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt…
Tantalum ditelluride TaTe$_2$ belongs to the family of layered transition metal dichalcogenides but exhibits a unique structural phase transition at around 170 K that accompanies the rearrangement of the Ta atomic network from a "ribbon…
First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the character of electronic transitions. Doping with both trivalent and bivalent RE cations…
By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
$\rm{Ge}_{1-x-y}Si_{x}Sn_{y}$ alloys were grown on Ge buffer layers at ultra-low temperature using reactions of $\rm SnH_{4}$ and $\rm GeH_{3}Cl$ for the first time. The latter is a newly introduced CVD source designed for epitaxial…
By means of the first-principles calculations, we have studied in details the structural, elastic and electronic properties of the new tetragonal CaBe2Ge2-type 5.2K superconductor SrPt2As2 in comparison with two hypothetical SrPt2As2…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
Co$_{2}$FeSi/GaAs(111)B hybrid structures are grown by molecular-beam epitaxy and characterized by transmission electron microscopy (TEM) and x-ray diffraction. The Co$_{2}$FeSi films grow in an island growth mode at substrate temperatures…