Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

M Jain, D Gill, S Monga… - The Journal of Physical …, 2023 - ACS Publications
Photocatalytic water splitting represents a very promising but at the same time challenging
contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient …

A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

HC Wang, J Schmidt, S Botti… - Journal of Materials …, 2021 - pubs.rsc.org
Perovskite solar devices are nowadays the fastest advancing photovoltaic technology. Their
large-scale application is however restrained by instability and toxicity issues. Alloying is a …

Anion order in oxysulfide perovskites: origins and implications

G Pilania, A Ghosh, ST Hartman, R Mishra… - npj Computational …, 2020 - nature.com
Heteroanionic oxysulfide perovskite compounds represent an emerging class of new
materials allowing for a wide range of tunability in the electronic structure that could lead to a …

Evolution of transition metal charge states in correlation with the structural and magnetic properties in disordered double perovskites Ca 2− x La x FeRuO 6 (0.5≤ x≤ …

K Naveen, T Rom, SS Islam, M Reehuis… - Physical Chemistry …, 2021 - pubs.rsc.org
A series of disordered Ca1. 5La0. 5FeRuO6, CaLaFeRuO6 and La2FeRuO6 double
perovskites were prepared by the solid-state reaction method and investigated by neutron …

Exploring complex magnetic behavior induced by Mn in LaNiO3 perovskite

A Ahmed, M Nasir, HJ Park, M Furquan, M Hashim… - Applied Physics A, 2023 - Springer
This study focuses on the synthesis and physical properties of Mn doped LaNiO3 perovskite,
a potential candidate for magnetic refrigeration. Herein, we report the facile synthesis of Mn …

Fluorinated hexagonal 4H SrMnO 3: a locally disordered manganite

P Aich, C Meneghini, L Tortora, V Siruguri… - Journal of Materials …, 2019 - pubs.rsc.org
The structural, magnetic and dielectric properties of the hexagonal four-layered form of
SrMnO3 along with its fluorinated counterpart have been investigated. Among these, the …

Oxygen vacancy in GdOF: generation of reactive oxygen species under dark

T Mondal, N Haldar, D Mondal, CK Ghosh - Applied Physics A, 2022 - Springer
In this manuscript, we have reported pro-oxidant activity of GdOF nanostructures under dark
condition which primarily depends on morphology and defect structure. As examined from …

Perovskite-like K3TiOF5 Exhibits (3 + 1)-Dimensional Commensurate Structure Induced by Octahedrally Coordinated Potassium Ions

F Ding, N Charles, JK Harada… - Journal of the …, 2021 - ACS Publications
Elpasolite-and cryolite-type oxyfluorides can be regarded as superstructures of perovskite
and exhibit structural diversity. While maintaining a similar structural topology with the …

Fluorination-Induced Asymmetry in Vacancy-Ordered Brownmillerite: Route to Multiferroic Behavior

P Aich, S Das, S Halder, C Meneghini, D Fu… - Chemistry of …, 2023 - ACS Publications
Four distinct classes of multiferroics are usually being discussed in the literature, in which
ferroelectricity is respectively driven by electronic lone pairs, geometry, charge ordering, and …

Peierls-like distortion drives anion ordering in rutile TiOF

SS Nathan, D Puggioni, JM Rondinelli - Physical Review Materials, 2024 - APS
Using first principles density functional theory calculations, we explore the atomic and
electronic structure of TiOF, aiming to understand the impact of fluoride substitution on the …