Related papers: $\textit{Ab-initio}$ study of $\textit{A}BiO_3$ ($…
Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
We study the effects of bismuth doping on the crystal structure and phase transitions in single crystals of the perovskite semiconductor methylammonium lead tribromide, MAPbBr3. By measuring temperature-dependent specific heat capacity (Cp)…
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…
Structural evolution of a prospective hydrogen storage material, ammonia borane NH3BH3, has been studied at high pressures up to 12 GPa and at low temperatures by synchrotron powder diffraction. At 293 K and above 1.1 GPa a disordered I4mm…
We have characterized the high-pressure behavior of alpha-SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the…
We study the electronic structure, magnetic state, and phase stability of paramagnetic BiNiO$_3$ near a pressure-induced Mott insulator-to-metal transition (MIT) by employing a combination of density functional and dynamical mean-field…
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…
We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N…
The pressure evolution of the local structure of Fe2O3 hematite has been determined for the first time by extended x-ray absorption fine structure up to 79 GPa. The comparison to the different high-pressure forms proposed in the literature…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
We investigate pressure-induced structural changes to the Peierls-type distorted low-temperature phase of the low-dimensional Sc$_3$CoC$_4$ as a possible origin of its pressure-enhanced superconductivity. By means of cryogenic high-pressure…
Recent advances of highly efficient solar cells based on organic-inorganic halide perovskites have triggered intense research efforts to establish the fundamental properties of these materials. In this work, we utilized diamond anvil cell…
We studied the crystal and magnetic structure of Ca2RuO4 by different diffraction techniques under high pressure. The observed first order phase transition at moderate pressure (0.5 GPa) between the insulating phase and the metallic high…
We present a study of the high-pressure behaviour Bi14WO24, a high oxide ion conductor member of the Bi2O3-WO3 binary system. The tetragonal polymorph of Bi14WO24 was studied under high-pressure conditions using synchrotron powder X-ray…
Results of in situ high pressure x-ray powder diffraction on the mixed valence compound Cs2Au(I)Au(III)I6 (CsAuI3) are reported, for pressures up to 21 GPa in a diamond anvil cell under hydrostatic conditions. We find a reversible…
The 5d-transition metal pyrochlore oxide Cd2Re2O7, which was recently suggested to be a prototype of the spin-orbit-coupled metal [Phys. Rev. Lett. 115, 026401 (2015)], exhibits an inversion-symmetry breaking (ISB) transition at 200 K and a…