Related papers: Predicted Complex Lithium Phases at Terapascal Pre…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
The metal-insulator (MI) transition in BaVS$_3$ has been studied at ambient pressure and under hydrostatic pressure up to $p=26 $kbar in the frequency range of $20-3000 $cm$^{-1}$. The charge gap determined from the optical reflectivity is…
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5…
The temperature ($T$) as a function of pressure ($P$) phase diagram is reported for the cubic Laves phase compound Au$_2$Pb, which was recently proposed to support linearly dispersing "topological" bands, together with conventional…
We perform a detailed numerical investigation of the dynamics of broken symmetry $\lambda \phi^4$ field theory in 1+1 dimensions using a Schwinger-Dyson equation truncation scheme based on ignoring vertex corrections. In an earlier paper,…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Lead-free (K0.48Na0.48Li0.04)(Nb1-xTax)O3 (KNLNT-x) ceramics were synthesized to study the effects of Li and Ta substitution on phase transition behavior, microstructure, and ferroelectric, dielectric, and piezoelectric properties. X-ray…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO$_2$ characterize the bonded-to-atomic transition at 0.1--1.6 TPa and 10$^4$--10$^5$ K (1--7 eV), the high-energy-density…
We have performed ab initio calculations for new high-pressure phase of Ca-VI between 158-180 GPa. The study includes elastic parameters of mono- and poly-crystalline aggregates, electronic band structure, lattice dynamics and…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
Let $\phi:X\to \mathbb R$ be a continuous potential associated with a symbolic dynamical system $T:X\to X$ over a finite alphabet. Introducing a parameter $\beta>0$ (interpreted as the inverse temperature) we study the regularity of the…
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors,…