Related papers: Predicted Complex Lithium Phases at Terapascal Pre…
In situ high-pressure energy dispersive x-ray diffraction experiments on polycrystalline powder TiN with NaCl-type structure have been conducted with the pressure up to 30.1 GPa by using the diamond anvil cell instrument with synchrotron…
The crystal structures of the quasi-one-dimensional organic salts (TMTTF)$_2$PF$_6$ and (TMTSF)$_2$PF$_6$ were studied by pressure-dependent x-ray diffraction up to 10 GPa at room temperature. The unit-cell parameters exhibit a clear…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
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…
At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
We report the observation of multiple magnetic transitions in single crystals of EuPtAs using magnetization, transport, and thermodynamic measurements. EuPtAs crystallizes in the noncentrosymmetric tetragonal LaPtSi-type structure (space…
Analysis of the thermal and baric evolution of resistance in $LaBa_2Fe_3O_{8+\delta}$ enabled the construction of its pressure-temperature (P-T) phase diagram, which prominently displays a critical boundary, $P^{MIT}_c(T)$, marking the…
Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…
We present a combined theoretical and experimental study of the high-pressure behavior of thallium. X-ray diffraction experiments have been carried out at room temperature up to 125 GPa using diamond-anvil cells, nearly doubling the…
A self-consistent description for hot $\Lambda$ hypernuclei in hypothetical big boxes is developed within the relativistic Thomas-Fermi approximation in order to investigate directly the liquid-gas phase coexistence in strangeness finite…
A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…
tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…
We report high pressure magnetic susceptibility and electrical resistivity measurements on Ca_{3}Ir_{4}Sn_{13} single crystals up to 60 kbar. These measurements allow us to follow the evolution of the superconducting critical temperature…
Solid rigidity and liquid-scale mobility are thought incompatible in elemental substances. One cannot have an elemental solid that is long-range positionally ordered wherein the atoms flow like in a liquid simultaneously. The only exception…
We use a semiclassical three-fluid model to analyze the conditions for spatial phase separation in a mixture of fermionic Li-6 and a (stable) Bose-Einstein condensate of Li-7 atoms under cylindrical harmonic confinement, both at zero and…
We study the high-pressure metallic phase of high-purity single crystals of BaVS$_3$ by measuring the temperature, pressure, and magnetic field dependence of the resistivity. Above the critical pressure of $p_{\rm cr}=1.97$GPa an extended…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…