相关论文: Cubic silicon carbide under tensile pressure: Spin…
V$_3$Si thin films are known to be superconducting with transition temperatures up to 15 K, depending on the annealing temperature and the properties of the substrate underneath. Here we investigate the film structural properties with the…
Optical excitation at terahertz frequencies has emerged as an effective means to manipulate complex solids dynamically. In the molecular solid K3C60, coherent excitation of intramolecular vibrations was shown to transform the high…
We report X-ray diffraction patterns and calculated electronic band structures of the Dirac line-nodal material CaSb$_2$ under pressure. Its superconducting transition temperature ($T_{\mathrm{c}}=1.7$ K) increases under pressure and…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
Hydrogen-sulfide (H2S) was studied by x-ray synchrotron diffraction (XRD) and Raman spectroscopy up to 150 GPa at 180-295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes…
In this work we study, theoretically, electronic mobility of the silicon carbide semiconductor in the 3C phase, named 3C-SiC. 3C-SiC has shown great potential for applications in extreme conditions. Thus, the study of the electronic…
A maximum superconductive transition temperature $T_\textrm{C}$ = 203.5 K has recently been reported for a sample of the binary compound tri-hydrogen sulfide (H$_\textrm{3}$S) prepared at high pressure and with room temperature annealing.…
High-purity cubic silicon carbide possesses the second-highest thermal conductivity among large-scale crystals, surpassed only by diamond, making it crucial for practical applications of thermal management. Recent theoretical studies…
Silicon carbide (SiC) is an important semiconductor material for fabricating power electronic devices that exhibit higher switch frequency, lower energy loss and substantial reduction both in size and weight in comparison with its Si-based…
Spin defects in silicon carbide (SiC) have attracted increasing interest due to their excellent optical and spin properties, which are useful in quantum information processing. In this paper, we systematically investigate the temperature…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
We investigate the superconductivity of carbon compounds with a sodalite structure, which are similar to hydrogen compounds showing the high-temperature superconductivity. A systematic analysis by first-principles calculations is carried…
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…
Investigating the pressure dependence of the superconducting (SC) transition temperature $T_{\rm c}$ is crucial for understanding the SC mechanism. Herein, we report on the pressure dependence of $T_{\rm c}$ in the nonmagnetic topological…
The recent discovery of superconductivity at 190~K in highly compressed H$_{2}$S is spectacular not only because it sets a record high critical temperature, but because it does so in a material that appears to be, and we argue here that it…
We discuss the fine structure and spin dynamics of spin-3/2 centers associated with silicon vacancies in silicon carbide. The centers have optically addressable spin states which makes them highly promising for quantum technologies. The…
Spin-triplet superconductors are novel materials capable of harboring Majorana bound states that can be used in topological quantum computing. However, such bulk materials are still rare. Here we review the results that established K2Cr3As3…
The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…