Related papers: Pressure induced structural phase transition in so…
The ground state of the spin-Peierls system TiOCl was probed using synchrotron x-ray diffraction on a single-crystal sample at T = 6 K. We tracked the evolution of the structural superlattice peaks associated with the dimerized ground state…
We have investigated the effect of pressure on the electronic, magnetic, and structural properties on a single crystal of conducting, ferromagnet (T$_{C}$=157K) La$_{0.82}$Sr$_{0.18}$CoO$_{3}$ located near the boundary of the…
The pressure dependence of a large number of phonon modes in CaFe2As2 with energies covering the full range of the phonon spectrum has been studied using inelastic x-ray and neutron scattering. The observed phonon frequency changes are in…
The solid solution $0.5Ba(Ti_{0.8}Zr_{0.2})O_3$-$0.5(Ba_{0.7}Ca_{0.3})TiO_3$ (BCZT) has become a promising member of the lead-free piezoelectric materials because of its exceptionally high piezoelectric properties. In this study, we focus…
Raman spectroscopic studies have been carried out on CaCrO4 under pressure up to 26GPa at ambient temperature. The Raman spectra showed CaCrO4 experienced a continuous structural phase transition started at near 6GPa, and finished at about…
We report a characterization of the high-pressure behavior of zinc-iodate, Zn(IO3)2. By the combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we have found evidence of two subtle isosymmetric structural…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
We report the first observation of a pressure-induced transition from a superconducting (SC) to an insulating (I) phase in single-crystal Ba1-xKxBiO3 (x = 0.4, 0.43, 0.52, and 0.58) superconductors. X-ray diffraction measurements conducted…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…
The structural properties of Na2RuO3 under pressure are studied using density functional theory within the generalized gradient approximation (GGA). We found that one may expect a structural transition at ~ 3 GPa. This structure at the…
Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
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…
Contrary to previous studies that identified the ground state crystal structure of the entire R_3Co series (R is a rare earth) as orthorhombic Pnma, we show that Y_3Co undergoes a structural phase transition at T_t=160K. Single crystal…
We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
We investigate the pressure-induced evolution of crystal structure and magnetism in the kagome ferromagnet Fe$_3$Sn$_2$ by combining X-ray diffraction, X-ray Emission Spectroscopy, X-ray Magnetic Circular Dichroism, and spin-polarized…