Related papers: Novel phases in the Fe-Si-O system at terapascal p…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
Binary stoichiometry FeSe (s-FeSe) is a well-known parent of high-temperature unconventional superconductors owing to its charge-neutral layer, highly tunable structure and electronic properties, and rich interplays among multiple…
Single crystals of K$_x$Fe$_{2-y}$Se$_2$ are prepared by quenching at various temperatures. The crystals obtained at higher quenching temperatures have a surface morphology with mesh-like texture. They show a sharp superconducting…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that these compact boron-rich phases are stabilized further under…
Very recently, a new superconductor with Tc = 80 K was reported in nickelate (La3Ni2O7) at around 15 - 40 GPa conditions (Nature, 621, 493, 2023) [1], which is the second type of unconventional superconductor, beside the cuprates, with Tc…
A new boron-rich ternary phase, Mg4Fe1.1B13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB2 during high-pressure,…
We report an experimental study of the phase diagrams of periclase (MgO), enstatite (MgSiO3) and forsterite (Mg2SiO4) at high pressures. We investigated with laser driven decaying shocks the pressure/temperature curves of MgO, MgSiO3 and…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
Based on first-principles calculations, we show that stoichiometric TaSe3, synthesized in space group P21/m, belongs to a three-dimensional (3D) strong topological insulator (TI) phase with Z2 invariants (1;100). The calculated surface…
A subtle balance between competing interactions in strongly correlated systems can be easily tipped by additional interfacial interactions in a heterostructure. This often induces exotic phases with unprecedented properties, as recently…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
Perovskite-type iron oxides with Fe4+ ions have attracted much attention for their versatile helimagnetic phases. While the introduction of a layered A-site ordered structure to AFeO3 with Fe4+ ions potentially lead to novel helimagnetic…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
The Earth's crust is known to be depleted of gold, among other slightly heavy noble metals transported by magma from the Earth's mantle to the crust. The bulk silicate Earth (BSE) model also suggests significant depletion of Au in the…
We report the synthesis, and structural and physical properties of CaFe4As3 single crystals. Needle-like single crystals of CaFe4As3 were grown out of Sn flux and the compound adopts an orthorhombic structure as determined by X-ray…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…