Spin Symmetry Breaking‐Induced Hubbard Gap Near‐Closure in N‐Coordinated MnO2 for Enhanced Aqueous Zinc‐Ion Battery Performance

S Wang, S Yao, N Dai, W Fu, Y Liu, K Ji… - Angewandte Chemie …, 2024 - Wiley Online Library
Transition metal oxides (TMOs) are promising cathode materials for aqueous zinc ion
batteries (ZIBs), however, their performance is hindered by a substantial Hubbard gap …

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

I Østrøm, MA Hossain, PA Burr, JN Hart… - Physical Chemistry …, 2022 - pubs.rsc.org
Transition metal oxides (TMOs) have remarkable physicochemical properties, are non-toxic,
and have low cost and high annual production, thus they are commonly studied for various …

Breaking the Electronic Conductivity Bottleneck of Manganese Oxide Family for High‐Power Fluorinated Graphite Composite Cathode by Ligand‐Field High …

J Yu, D Wang, G Wang, Y Cui, S Shi - Advanced Materials, 2023 - Wiley Online Library
Primary lithium fluorinated graphite (Li/CFx) batteries with superior energy density are an
indispensable energy supply for multiple fields but suffer from sluggish reaction kinetics of …

Quantum Spin Exchange Interactions Trigger O p Band Broadening for Enhanced Aqueous Zinc‐Ion Battery Performance

S Wang, S Yao, F Zhang, K Ji, Y Ji, J Li… - Angewandte …, 2025 - Wiley Online Library
The pressing demand for large‐scale energy storage solutions has propelled the
development of advanced battery technologies, among which zinc‐ion batteries (ZIBs) are …

Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides

EK Albrecht, AJ Karttunen - Dalton Transactions, 2023 - pubs.rsc.org
We have used a recently introduced new tolerance factor τ to create a stability map of all
possible A-site double perovskite titanates AA′ Ti2O6 and niobates AA′ Nb2O6. The …

Chemical Bonding and Crystal Structure Schemes in Atomic/Molecular Layer Deposited Fe-Terephthalate Thin Films

T Jussila, A Philip, V Rubio-Giménez… - Chemistry of …, 2024 - ACS Publications
Advanced deposition routes are vital for the growth of functional metal–organic thin films.
The gas-phase atomic/molecular layer deposition (ALD/MLD) technique provides solvent …

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi 2 O 6 as a model system

EK Albrecht, AJ Karttunen - Dalton Transactions, 2022 - pubs.rsc.org
We have used quantum chemical methods to study the structural principles and energetics
of A-site ordered AA′ B2O6 double perovskites. 33 combinations of A-site ordering and …

Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory

K Eklund, AJ Karttunen - The Journal of Physical Chemistry C, 2023 - ACS Publications
We present a computational methodology for investigating the pyroelectric properties of
anharmonic crystalline ferroelectrics. The description of phonon properties and …

Enhancing electrocatalytic activity in metallic thin films through surface segregation of carbon

A Kousar, U Quliyeva, I Pande, J Sainio… - Physical Chemistry …, 2024 - pubs.rsc.org
Thin layers of commonly used adhesion metals ie, Cr and Ti were annealed to investigate
and estimate their impact on the electrochemical properties of the carbon nanomaterials …

[HTML][HTML] High-pressure stabilisation of R= Y member of R2CuTiO6 double perovskite series

L Sederholm, T Tiittanen, M Karppinen - Journal of Solid State Chemistry, 2023 - Elsevier
Double perovskite oxides of the A 2 B'B ″O 6 type with Jahn-Teller active Cu 2+ as the B′
constituent have gained considerable research interest in recent years. For fundamental …