相关论文: Uniaxial Phase Transition in Si : Ab initio Calcul…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
We study the effect of applied strain as a physical control parameter for the phase transitions of Ca(Fe1-xCox)2As2 using resistivity, magnetization, x-ray diffraction and 57Fe M\"ossbauer spectroscopy. Biaxial strain, namely compression of…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
The centrosymmetric halide perovskites undergo a continuous phase transition from a normal insulator to a topological insulator at the critical value of strain. Contrarily, in noncentrosymmetric halide perovskites, this phase transition is…
Nonequlibrium phase transition of an open Takayama-Lin Liu-Maki chain coupled with two reservoirs is investigated by combining a mean-field approximation and a formula characterizing nonequlibrium steady states, which is obtained from the…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
We explore nonadiabatic quantum phase transitions in an Ising spin chain with a linearly time-dependent transverse field and two different spins per unit cell. Such a spin system passes through critical points with gapless excitations,…
Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructural phase transition in a biskyrmion host hexagonal MnNiGa…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
In this lecture we review high-pressure phase transition sequences exhibited by simple elements, looking at the examples of the main group I, II, IV, V, and VI elements. General trends are established by analyzing the changes in…
The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of its valence band is found to solely consist of lone pair…
Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
The evolution of pressure induced superconductivity in single crystal as well as polycrystalline samples of BaFe2As2 has been investigated through temperature dependent electrical resistivity studies in 0-7 GPa pressure range. While the…
A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…