Related papers: Structural transitions of calcium carbonate by mol…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
We analyze, within a mean-field approach, the stationary states of the kinetic spin-3/2 Blume-Capel model by the Glauber-type stochastic dynamics and subject to a time-dependent oscillating external magnetic field. The dynamic phase…
State-of-the-art electrocaloric cooling prototypes rely on the conventional electrocaloric effect of ferroelectric lead scandium tantalate (PbSc0.5Ta0.5O3, PST), which peaks near room temperature. Here, we demonstrate that A-site calcium…
Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…
Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in…
A magneto-structural phase transition is investigated in single crystal CrN thin films grown by rf plasma molecular beam epitaxy on MgO(001) substrates. While still within the vacuum environment following MBE growth, $\it in-situ$…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…
Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first…
In the studied crystals of FeSe0.7 Te0.3 , a structural phase transition occurs in two stages. At higher temperatures, the electronic subsystem undergoes a reconstruction, leading to a significant increase in elastoresistance. 77 Se NMR…
We report the discovery of a new molecular phase of carbon dioxide at high-pressure and high-temperature. Using x-ray diffraction, we identify this phase as the theoretically predicted high-temperature Cmca phase [Bonev et al., Phys. Rev.…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…
The kinetics of phase transformations at cooling of carbon steel in dependence on the temperature of preliminary annealing T$_{an}$ is studied. It is shown that the cooling from T$_{an}$ > A$_3$ (i. e. above the temperature of ferrite…
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…
The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…
Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…