Giant tunability of charge transport in 2D inorganic molecular crystals by pressure engineering
The unique intermolecular van der Waals force in emerging two‐dimensional inorganic
molecular crystals (2DIMCs) endows them with highly tunable structures and properties …
molecular crystals (2DIMCs) endows them with highly tunable structures and properties …
Hydride conductivity in an anion-ordered fluorite structure LnHO with an enlarged bottleneck
We report on the hydride (H–) conductivity in fluorite-type LnHO oxyhydrides (Ln=
lanthanide) using samples prepared under high pressure. It is found that, despite its …
lanthanide) using samples prepared under high pressure. It is found that, despite its …
High-pressure phase diagram and superionicity of alkaline earth metal difluorides
C Cazorla, AK Sagotra, M King… - The Journal of Physical …, 2018 - ACS Publications
We study the high-pressure–high-temperature phase diagram and superionicity of alkaline
earth metal (AEM) difluorides (A F2, A= Ca, Sr, Ba) with first-principles simulation methods …
earth metal (AEM) difluorides (A F2, A= Ca, Sr, Ba) with first-principles simulation methods …
Direct Observations of a Dynamically Driven Phase Transition with in situ X-Ray Diffraction in a Simple Ionic Crystal
P Kalita, P Specht, S Root, N Sinclair, A Schuman… - Physical review …, 2017 - APS
We report real-time observations of a phase transition in the ionic solid CaF 2, a model AB 2
structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic …
structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic …
Surface reconstructions and premelting of the (100) CaF 2 surface
In this work, surface reconstructions on the (100) surface of CaF2 are comprehensively
investigated. The configurations were explored by employing the Minima Hopping Method …
investigated. The configurations were explored by employing the Minima Hopping Method …
Lithium diffusion in (, S, and Se): Ab initio simulations and inelastic neutron scattering measurements
We have performed ab initio lattice dynamics and molecular-dynamics studies of L i 2 X (X=
O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron …
O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron …
High-pressure polymorphs of LaHO with anion coordination reversal
Two novel high-pressure polymorphs of lanthanum oxyhydride have been successfully
predicted and stabilized under pressure. When reacted at 3 GPa, the fluorite structure of …
predicted and stabilized under pressure. When reacted at 3 GPa, the fluorite structure of …
Thermal conductivity of at high pressure
We study the thermal transport properties of three CaF 2 polymorphs up to a pressure of 30
GPa using first-principles calculations and an interatomic potential based on machine …
GPa using first-principles calculations and an interatomic potential based on machine …
High Pressure–Temperature Study of MgF2, CaF2, and BaF2 by Raman Spectroscopy: Phase Transitions and Vibrational Properties of AF2 Difluorides
The phase transition of AF2 difluorides strongly depends on pressure, temperature, and
cationic radius. Here, we have investigated the phase transition of three difluorides …
cationic radius. Here, we have investigated the phase transition of three difluorides …
High-pressure phase transitions of zinc difluoride up to 55 GPa
D Kurzydłowski, A Oleksiak, SB Pillai… - Inorganic Chemistry, 2020 - ACS Publications
Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows us
to gain deeper insight into the mechanism governing crystal structure stability. Here, we …
to gain deeper insight into the mechanism governing crystal structure stability. Here, we …