First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF3
Z **, Y Wu, S Li, S Chen, W Zhang… - Materials Research …, 2020 - iopscience.iop.org
The elastic, electronic structure, optical and thermodynamic properties of cubic
fluoroperovskite crystal LiBeF 3 were investigated using the ab initio method. The calculated …
fluoroperovskite crystal LiBeF 3 were investigated using the ab initio method. The calculated …
First principles study on the structural, electronic, and thermophysical properties of BiFeO3
Due to their special aspects and simple structure, perovskite structure materials are of
enormous curiosity to scientists. Because of their ferroelectric, ferromagnetic, or ferroelastic …
enormous curiosity to scientists. Because of their ferroelectric, ferromagnetic, or ferroelastic …
Ab initio exploration of post-PPV transitions in low-pressure analogs of
K Umemoto, RM Wentzcovitch - Physical Review Materials, 2019 - APS
Here, we present an ab initio investigation of the pressure-induced behavior of MgGeO 3
and NaMgF 3 perovskite (PV), traditional low-pressure analogs (LPAs) of MgSiO 3 PV. The …
and NaMgF 3 perovskite (PV), traditional low-pressure analogs (LPAs) of MgSiO 3 PV. The …
Zn-doped SnS with sulfur vacancies for enhanced photocatalytic hydrogen evolution from water
W Lei, F Wang, B Lu, Z Ye, X Pan - New Journal of Chemistry, 2022 - pubs.rsc.org
Tin sulfide has attracted considerable attention due to its adjustable optoelectronic
properties. However, few present pieces of literature focus on the photocatalytic water …
properties. However, few present pieces of literature focus on the photocatalytic water …
Phase transitions beyond post-perovskite in NaMgF3 to 160 GPa
Neighborite, NaMgF3, is used as a model system for understanding phase transitions in
ABX3 systems (eg, MgSiO3) at high pressures. Here we report diamond anvil cell …
ABX3 systems (eg, MgSiO3) at high pressures. Here we report diamond anvil cell …
A high-pressure phase of Na 2 CuF 4 with eight-coordinated Cu 2+–a low-pressure analogue of Mg 2 SiO 4
Density functional theory calculations and Raman spectroscopy measurements indicate that
compression of Na2CuF4 results in a series of phase transitions leading through distorted …
compression of Na2CuF4 results in a series of phase transitions leading through distorted …
Synthesis techniques and applications of perovskite materials
Perovskite material is a material with chemical formula ABX3-type, which exhibits cations
with a similar ionic crystal valences structure combined of CaTiO to+ 6, 3 eg,. In this Li+ …
with a similar ionic crystal valences structure combined of CaTiO to+ 6, 3 eg,. In this Li+ …
[HTML][HTML] Raman spectroscopic insights into the transition to the post-post-perovskite phase in NaZnF3
SB Pillai, A Dziarnowska, Z Mazej… - Journal of Physics and …, 2024 - Elsevier
The phase transition sequence of perovskite materials is an important subject in numerous
fields ranging from geophysics to material science. The fluoride NaZnF 3, adopting the …
fields ranging from geophysics to material science. The fluoride NaZnF 3, adopting the …
Unraveling the hidden martensitic phase transition in baclf and pbclf under high pressure using an ab initio evolutionary approach
We predict crystal structures of MClF (M= Ba and Pb) compounds by performing an ab initio
evolutionary simulation at ambient as well as high pressure. We propose a structural …
evolutionary simulation at ambient as well as high pressure. We propose a structural …
Deformation and Transformation Textures in the NaMgF3 Neighborite—Post-Perovskite System
EE Ledoux, M Jugle, S Stackhouse, L Miyagi - Minerals, 2024 - mdpi.com
The D ″region of the lower mantle, which lies just above the core–mantle boundary, is
distinct from the bulk of the lower mantle in that it exhibits complex seismic heterogeneity …
distinct from the bulk of the lower mantle in that it exhibits complex seismic heterogeneity …