Related papers: Ab initio Phase Diagram of Ta2O5
A statistical numerical analysis of thermogravimetric measurements (temperature, mass variation, oxygen pressure) leads to a new equilibrium phase diagram T-P-X of the iron monoxide or w\"ustite FeOx. Three varieties or pseudo phases W1,…
High pressure x-ray diffraction up to 30 GPa and resonant emission x-ray spectroscopy and partial fluorescence yield x-ray absorption spectroscopy up to 52 GPa were used to study how the structural and electronic properties of UTe$_2$…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
The lanthanide (Ln) copper oxides of the general chemical formula Ln2CuO4 take two different crystal structures: K2NiF4(T) and Nd2CuO4(T'). La2CuO4 takes the T structure by high-temperature bulk processes. The "thermal expansion mismatch"…
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…
Topological materials host robust properties, unaffected by microscopic perturbations, owing to the global topological properties of the bulk electron system. Materials in which the topological invariant can be changed by easily tuning…
In the context of our efforts to develop hydrogen gas sensors, two samples of ternary CuWO4 with the same crystalline structure have been prepared by two different non-equilibrium techniques. We show that the materials' structure is…
We study the phase diagram of non-Abelian pure gauge theories in the presence of a topological theta term. The dependence of the deconfinement temperature on theta is determined on the lattice both by analytic continuation and by…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
The Bi12.5Sm1.5ReO24.5 phase has been synthesized for the first time. The preparation of Bi12.5Sm1.5ReO24.5 has been performed by solid-state reaction from Bi2O3, Gd2O3, Re2O7. The X-ray measurements have showed that Bi12.5Sm1.5ReO24.5 was…
Triacylglycerols (TAGs) are among the most important ingredients in food, cosmetic and pharmaceutical products. Many physical properties of such products, incl. morphology, texture and rheology, are determined by the phase behaviour of the…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
We have investigated the thermal equation of state of tantalum from first principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential methods for pressures up to 300 GPa and temperatures up to 10000 K. The equation of…
High-pressure X-ray diffraction experiments were performed on Ti-Al-V alloys to investigate the effect of composition on structural stability, focusing on Ti-3Al-2.5V and comparing with pure Titanium and Ti-6Al-4V. Measurements using…
Germanium antimony telluride has been the most used and studied phase-change material for electronic memory due to its suitable crystallization temperature, amorphous to crystalline resistance contrast, and stability of the amorphous phase.…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
The pressure-temperature phase diagram of superconducting UTe$_2$ with three lines of the second-order phase transitions cannot be explained in terms of successive transitions to superconducting states with a decrease in symmetry. The…
We have used an effective model of ferroelectric PbTiO$_{3}$, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature $T_{\rm…