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

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…

Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases…

tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…

Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…

The early stages of high energy heavy ion collisions are studied in the Color Glass Condensate framework, with a real-time classical lattice simulation. When increasing the coupling constant, we observe a rapid increase of the ratio of…

High entropy materials are often entropy stabilized, meaning that the configurational entropy from multiple elements sharing a single lattice site stabilizes the structure. In this work, we study how high-pressure synthesis conditions can…

We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…

The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon…

Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ are studied in the pressure range 0 - 100 GPa. The electronic structure is…

Neutron diffraction experiments on TmTe at pressures up to 7 GPa are reported. The semiconductor-to-metal transition occurring at 2 GPa in this compound is accompanied by the appearance of strong ferromagnetic exchange interactions…

Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural,…

A series of FeSe0.5Te0.5 bulk samples have been prepared through the high gas pressure and high-temperature synthesis (HP-HTS) method to optimize the growth conditions, for the first time and investigated for their superconducting…

The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…

We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…

We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…

Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…

The pressure-induced structural phase transition from diamond to beta-tin in silicon is an excellent test for theoretical total energy methods. The transition pressure provides a sensitive measure of small relative energy changes between…

We report on measurements of the magnetic susceptibility and electrical resistance under He-gas pressure on single crystals of Ca(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$. We find that for properly heat-treated crystals with modest…

Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a prerequisite to understanding the rocky part of the Earth, its…

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within…