Related papers: Predicted Complex Lithium Phases at Terapascal Pre…
The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work,…
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…
The dependence of the superconducting transition temperature T_{c} on nearly hydrostatic pressure has been determined to 67 GPa in an ac susceptibility measurement for a Li sample embedded in helium pressure medium. With increasing…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The complexity of strongly correlated electron physics in vanadium dioxide is exemplified as its rich phase diagrams of all kinds, which in turn shed light on the mechanisms behind its various phase transitions. In this work, we map out the…
The results of differential-thermal analysis of various samples as well as dielectric measurements of solid solutions $TlIn_{1-x}Fe_x^{56,57}S_2$ are presented. It has been established that phase transitions become blurred and shift to low…
High pressure electrical resistance and x-ray diffraction measurements have been performed on ruthenium-doped Ba(Fe0.9Ru0.1)2As2, up to pressures of 32 GPa and down to temperatures of 10 K, using designer diamond anvils under…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
In the quest to make metallic hydrogen at low temperatures a rich number of new phases have been found and the highest pressure ones have somewhat flat phase lines, around room temperature. We have studied hydrogen to static pressures of…
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…
Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…
Single crystals of XPt$_{5}$P (X = Al, Ga, and In) were grown from a Pt-P solution at high temperatures, and ambient-pressure measurements of temperature-dependent magnetization, resistivity, and X-ray diffraction were made. Also, the…
LiCu_2O_2 single crystals were studied in the temperature range 300-1100 K by means of heating-cooling curves of differential thermal analysis (DTA), thermogravimetry (TG), X-ray powder diffraction and electrical measurements. A reversible…
In a recently published article Mayo et al.[Chemistry of Materials 2017, 29, 5787] presented the ground state crystal structures of various experimentally unknown Li-Sn intermetallic compounds at ambient pressure (~0 GPa) and 0 K…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…