相关论文: High Pressure and Compositionally Directed Route t…

This work investigates the high-pressure structure of freestanding superconducting ($T_{c}$ = 4.3\,K) boron doped diamond (BDD) and how it affects the electronic and vibrational properties using Raman spectroscopy and x-ray diffraction in…

Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…

Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…

Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…

We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures in excellent agreement with experiment are obtained using…

The growth of Sn-rich group-IV semiconductors at the nanoscale provides new paths for understanding the fundamental properties of metastable GeSn alloys. Here, we demonstrate the effect of the growth conditions on the morphology and…

Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…

Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…

$\rm{Ge}_{1-x-y}Si_{x}Sn_{y}$ 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…

Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…

Hexagonal group IV materials like silicon and germanium are expected to display remarkable optoelectronic properties for future development of photonic technologies. However, the fabrication of hexagonal group IV semiconductors within the…

Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…

Recent reports of strong room-temperature photoluminescence in hexagonal diamond (2H) germanium stand in marked contrast to theoretical predictions of very weak band-edge optical transitions. Here we address radiative emission in 2H-Ge and…

The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…

Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…

We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…

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…

High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with…

Iron-chalcogenide superconductor Fe$_{1.03}$Se$_{0.5}$Te$_{0.5}$ has been investigated under high pressure using synchrotron based x-ray diffraction and mid-infrared reflectance measurements at room temperature. Pressure dependence of the…

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the…