Synthesis of Two-Dimensional CsPb2X5 (X = Br and I) with a Stable Structure and Tunable Bandgap by CsPbX3 Phase Separation

M Li, S Peng, S Fang, Y Gong, D Yang… - The journal of …, 2022 - ACS Publications
Perovskite-related materials with various dimensionalities have attracted sustained attention
owing to their extraordinary electronic and optoelectronic properties, but it is still challenging …

Fluorides of silver under large compression

D Kurzydłowski, M Derzsi, E Zurek… - … –A European Journal, 2021 - Wiley Online Library
The silver‐fluorine phase diagram has been scrutinized as a function of external pressure
using theoretical methods. Our results indicate that two novel stoichiometries containing Ag+ …

Exploring the Limits of Transition‐Metal Fluorination at High Pressures

J Lin, X Du, M Rahm, H Yu, H Xu… - Angewandte Chemie …, 2020 - Wiley Online Library
Fluorination is a proven method for challenging the limits of chemistry, both structurally and
electronically. Here we explore computationally how pressures below 300 GPa affect the …

Quantifying transfer learning synergies in infinite-layer and perovskite nitrides, oxides, and fluorides

A Sahinovic, B Geisler - Journal of Physics: Condensed Matter, 2022 - iopscience.iop.org
We combine density functional theory simulations and active learning (AL) of element-
embedding neural networks (NNs) to explore the sample efficiency for the prediction of …

High-pressure order-disorder transition in : Implications for super-Earth mineralogy

R Dutta, SJ Tracy, RE Cohen - Physical Review B, 2023 - APS
(Mg, Fe) Si O 3 post-perovskite is the highest-pressure silicate mineral phase in the Earth's
interior. The extreme pressure and temperature conditions inside large extrasolar planets …

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 …

Semiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca 3 PN under hydrostatic pressure

H Cheng, AJ Mao, SM Yang, H Tian, SY **… - Journal of Materials …, 2020 - pubs.rsc.org
Anti-perovskite Ca3PN is investigated comprehensively under hydrostatic pressure by
combining density functional theory (DFT) with crystal structure predictions. The post-post …

A high-pressure phase of Na 2 CuF 4 with eight-coordinated Cu 2+–a low-pressure analogue of Mg 2 SiO 4

D Upadhyay, SB Pillai, J Drapała, Z Mazej… - Inorganic Chemistry …, 2024 - pubs.rsc.org
Density functional theory calculations and Raman spectroscopy measurements indicate that
compression of Na2CuF4 results in a series of phase transitions leading through distorted …

Ab initio prediction of an order-disorder transition in : Implication for the nature of super-Earth's mantles

K Umemoto, RM Wentzcovitch - Physical Review Materials, 2021 - APS
Here we present an ab initio prediction of an order-disorder transition (ODT) from a I 4¯ 2 d-
type to Th 3 P 4-type phase in the cation sublattices of Mg 2 Ge O 4, a post-post-perovskite …

[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 …