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

High pressure serves as a path finding tool towards novel structures, including those with very high Tc.The superconductivity in sulfur hydrides with record value (203 K) is caused by the phonon mechanism. However, the picture differs from…

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…

Quasi-hydrostatic compression of rhombohedral boron monosulfide (r-BS) has been studied up to 50 GPa at room temperature using diamond-anvil cells and angle-dispersive synchrotron X-ray diffraction. A fit of the experimental P-V data to the…

The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon…

We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…

We propose a new framework for first-principle calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which…

The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…

Pressure-induced magnetic quantum phase transition of CeRhIn$_5$ is described from first principles based on a realistic Kondo lattice model. Simulations of CeRhIn$_5$ above ambient pressure up to P=5 [GPa] show that it is driven from an…

Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…

We studied the crystal structure of TiOCl up to pressures of $p$=25~GPa at room temperature by x-ray powder diffraction measurements. Two pressure-induced structural phase transitions are observed: At $p_{c1}$$\approx$15~GPa emerges an…

First-order phase transitions are characterized by a discontinuous first derivative of the Gibbs free energy, so that volumes and entropies are discontinuous. Such transitions are common in the crystalline state, but extremely rare in…

We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…

The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…

This is a short review of the physical ideas,algorithm for calculations and some results of a semiclassical theory of the behaviour of materials under high pressure,proposed by P.Savic and R.Kasanin.The theory has found applications from…

Sc5Rh6Sn18 with a cage-type quasiskutterudite crystal lattice and type II superconductivity, with superconducting transition temperature Tc = 4.99 K, was investigated under hydrostatic high-pressure (HP) using electrical transport,…

We propose a method to find the QCD critical point at finite density calculating the canonical partition function ${\cal Z}_{\rm C} (T,N)$ by Monte-Carlo simulations of lattice QCD, and analyze data obtained by a simulation with two-flavor…

Lattice QCD calculations have shown that the transition from hadrons to quarks and gluons is a rapid crossover at $T = 155-160$ MeV at vanishing chemical potential. Many model calculations show that the transition is first-order at…

Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…

Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…

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…