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

A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by X-ray and neutron powder diffraction techniques. For the first time it is shown that the structure of the pressure-induced…

We report the ac magnetic susceptibility, electrical resistance, and X-ray diffraction measurements of platinum hydride (PtHx) in diamond anvil cells, which reveal its superconducting transition. At 32 GPa, when PtHx is in a P63/mmc…

The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…

The relative stability of different high-pressure phases of various Cesium Halides is studied from first principles and analyzed using the Landau theory of phase transitions. We present results for CsI, CsBr, and CsCl up to pressures of…

We report an unusual evolution of superconductivity (SC) in the three-dimensional Dirac semimetal PdTe with increasing pressure up to $\sim$50 GPa. The compressed PdTe exhibits a sudden reversal in the superconducting transition temperature…

The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of…

With $T_c \sim 9.6~\mathrm{K}$, Be$_{22}$Re exhibits one of the highest critical temperatures among Be-rich compounds. We have carried out a series of high-pressure electrical resistivity measurements on this compound to 30 GPa. The data…

Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…

Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…

We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…

The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…

The rich phenomena in the FeSe and related compounds have attracted great interests as it provides fertile material to gain further insight into the mechanism of high temperature superconductivity. A natural follow-up work was to look into…

An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…

We report the discovery of superconductivity on high-quality single crystals of transition-metal pnictides WP grown by chemical vapor transport (CVT) method. Bulk superconductivity is observed at Tc = 0.84 K under ambient pressure by…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…