相关论文: Zero-Point Energies prevent a Trigonal to Simple C…

Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrate with space group P4/nmm. The phase diagram is calculated…

Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared.…

We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging…

We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy--Lieb functional for the special case of two electrons in one dimension. The expression…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…

We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…

We report on results of electrical resistivity and structural investigations on the cubic modification of FeGe under high pressure. The long-wavelength helical order ($T_C=280$ K) is suppressed at a critical pressure $p_c\approx 19$ GPa. An…

We present here results of high resolution synchrotron x-ray diffraction (SXRD) and dielectric studies in conjunction with Landau theory considerations on (Pb0.94Sr0.06)(ZrxTi1-x)O3 compositions in the vicinity of the morphotropic phase…

The phase diagram of the superfluid phases of $^{3}$He in 98% aerogel was determined in the range of pressure from 15 to 33 bars and for fields up to 3 kG using high-frequency sound. The superfluid transition in aerogel at 33.4 bars is…

The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…

We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…

This paper presents a general theory and isogeometric finite element implementation for studying mass conserving phase transitions on deforming surfaces. The mathematical problem is governed by two coupled fourth-order nonlinear partial…

The rapid variation of the superconductivity Tc in hydride sulfur (H3S) under high pressure [A. Drozdov et al, Nature 525, 73 (2015); M. Einaga et al, arXiv: 1509.03156] in a vicinity Pcr=123GPa is interpreted in terms of the 1st order…

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…

The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS2 and WS2. Cubic pentlandite [cPn, (Fe, Ni)9S8] can be a…

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 hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…