Related papers: High-pressure phase relations in Zn2SiO4 system: A…

Using in-situ angle dispersive x-ray diffraction, we have shown that barium tungstate, which exists in scheelite phase at ambient conditions, transforms to a new phase about seven giga pascal. Analysis of our data based on Le bail…

The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…

Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…

Magnetic systems are fertile ground for the emergence of exotic states when the magnetic interactions cannot be satisfied simultaneously due to the topology of the lattice - a situation known as geometrical frustration. Spinels, AB2O4, can…

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…

Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…

We present results for 2D and 4D systems on lattices with topology homotopic to the surface of a (hyper) sphere $S^2$ or $S^4$. Finite size scaling is studied in situations with phase transitions of first and second order type. The Ising…

We propose three new phases of H2O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure. The new sequence of pressure-induced…

A new potential class of nanolaminated and structurally complex materials, herein conceived as the Zigzag IntermetAllic (ZIA) phases, is proposed. A study of the constituent phases of a specific Nb--Si--Ni intermetallic alloy revealed that…

Research on nickel-based superconductors has progressed from infinite-layer LaNiO$_2$ to finite-layer La$_{6}$Ni$_{5}$O$_{12}$, and most recently to the Ruddlesden-Popper phase La$_3$Ni$_2$O$_7$, which was found to exhibits onset of…

The recent discovery of heavy-fermion superconductor UTe$_2$ has broadened the possibility of realizing exotic time-reversal-symmetry-breaking superconductivity. However, a comprehensive understanding of the topological phases in the…

We consider spin systems between a finite number $N$ of "species" or "phases" partitioning a cubic lattice $\mathbb{Z}^d$. We suppose that interactions between points of the same phase are coercive, while between point of different phases…

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…

The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal…

We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…

We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…

We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV$_2$O$_4$ and LiV$_2$O$_4$ (under pressure). The high degeneracy of CO states is lifted by a coupling to the rhombohedral lattice deformations which…

We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…

Structural evolution of a prospective hydrogen storage material, ammonia borane NH3BH3, has been studied at high pressures up to 12 GPa and at low temperatures by synchrotron powder diffraction. At 293 K and above 1.1 GPa a disordered I4mm…