Related papers: Phonon instability and structural phase transition…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent,…
The structural stability and physical properties of CrVO4 under compression were studied by X-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure X-ray…
A phase slip is a localized disturbance in the coherence of a superconductor allowing an abrupt 2$\pi$ phase shift. Phase slips are a ubiquitous feature of one-dimensional superconductors and also have an analogue in two-dimensions. Here we…
We report experimental evidence for pressure instabilities in the model multiferroic BiFeO3 and namely reveal two structural phase transitions around 3 GPa and 10 GPa by using diffraction and far-infrared spectroscopy at a synchrotron…
High pressure electrical resistivity and x-ray diffraction experiments have been performed on Fe single crystals. The crystallographic investigation provides direct evidence that in the martensitic $bcc \rightarrow hcp$ transition at 14 GPa…
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophysical research interest. Among all these compounds, BaO…
Using the full potential linear muffin-tin orbitals (FP-LMTO) method we examine the pressure-dependence of superconductivity in the two metallic phases of Boron: bct and fcc. Linear response calculations are carried out to examine the…
We report high-pressure induced superconductivity in boron nanowires (BNWs) with rhombohedral crystal structure. Obviously different from bulk rhombohedral boron, these BNWs show a semiconductor-metal transition at much lower pressure than…
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex…
Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…
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…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
We did extensive research for the typical nanolaminate Mn+1AXn (n=1, 2, 3) ceramics focusing on the structural stability, the phase transition pressure of Ti2GaN (160 GPa) is far higher than that of Zr2GaN (92 GPa), meaning the strong M…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
I search for the ground state structures of the kagome metals KV$_3$Sb$_5$, RbV$_3$Sb$_5$, and CsV$_3$Sb$_5$ using first principles calculations. Group-theoretical analysis shows that there are seventeen different distortions that are…