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 …
batteries (ZIBs), however, their performance is hindered by a substantial Hubbard gap …
Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials
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 …
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 …
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 …
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 …
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
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 …
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 …
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 …
anharmonic crystalline ferroelectrics. The description of phonon properties and …
Enhancing electrocatalytic activity in metallic thin films through surface segregation of carbon
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 …
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 …
constituent have gained considerable research interest in recent years. For fundamental …