相关论文: First-principles calculations of a high-pressure s…

We discuss the nature of pressure induced phase transitions in standard Quantum Paraelectrics near quantum critical point. From a microscopic theory we first show that near the critical point the transition temperature $T_c(p)$ varies as $…

Transition-metal-based carbides (TMCs), renowned for their exceptional hardness, mechanical strength, and thermal properties, have recently emerged as promising candidates for topological superconductivity. In this study, we synthesized ReC…

Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence…

This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…

We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…

Electrical resistivity measurements on La$_{1-x}$Sm$_{x}$O$_{0.5}$F$_{0.5}$BiS$_{2}$ ($x$ = 0.1, 0.3, 0.6, 0.8) have been performed under applied pressures up to 2.6 GPa from 2 K to room temperature. The superconducting transition…

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…

Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…

Studies on polyhydrides are attracting growing attentions recently due to their potential high temperature superconductivity (SC). We here report the discovery of SC in hafnium polyhydrides at high pressures. The hafnium superhydrides are…

A superhard boron nitride phase dubbed as Z-BN is proposed as possible intermediate phase between h-BN and zinc blende BN (c-BN), and investigated using first-principles calculations within the framework of the density functional theory.…

In situ high-pressure energy dispersive x-ray diffraction experiments on polycrystalline powder TiN with NaCl-type structure have been conducted with the pressure up to 30.1 GPa by using the diamond anvil cell instrument with synchrotron…

SnxSey crystalline compounds consisting of Sn and Se atoms of varying composition are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density…

We have succeeded in synthesizing single-phase polycrystalline samples of oxygen-deficient oxypnictide superconductors, LnFeAsO1-y (Ln: lanthanide elements) with Ln=La, Ce, Pr, Nd, Sm, Gd, Tb and Dy using high-pressure synthesis technique.…

High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…

The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…

The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…

Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…