相关论文: Pressure-Induced Mechanical Instabilities in Cubic…

We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…

This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

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…

Based on the first-principles band structure calculations, we investigate the effects of hydrostatic pressure on the conventional insulator (CI) Sb_2Se_3 and predict that it undergoes a topological quantum phase transition from a CI to a…

The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static…

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…

Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large…

Understanding interfacial thermal transport is essential for improving thermal management in high-speed power electronic devices, where the efficient removal of excess heat is a critical challenge. In this study, a machine learning…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…

Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…

We have demonstrated the effect of hydrostatic pressure on magnetic and transport properties, and thermal transport properties in electron-doped manganites CaMn$_{1-x}$Sb$_{x}$O$_{3}$. The substitution of Sb$^{5+}$ ion for Mn $^{4+}$site of…

This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…

The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…

Dirac semimetals (DSMs), characterized by linear dispersion relations in their electronic band structure, have gained prominence due to their unique topological features and potential applications in electronic devices. Through systematic…

We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…

The energetic stability and electronic properties of hydrogenated silicon carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures are investigated using first-principles calculations within density functional theory…

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…

Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great…