Results 171 to 180 of about 379,294 (295)

Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications

Advanced Science, EarlyView.
We developed a diffusion model–based generative AI and high‐throughput screening framework that accelerates the discovery of photovoltaic ferroelectrics. By coupling AI driven crystal generation with machine learning and DFT screening, we identified Ca3P2 and LiCdP as new ferroelectric materials exhibiting strong polarization, feasible switching ...
Byung Chul Yeo, Hyun‐Jae Lee, Sungwoo Kang, Jung‐Hoon Lee   +3 more
wiley   +1 more source

Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
europepmc   +1 more source

Mechanistic Analysis of Large Atomic Models of Molten Salt

Advanced Science, EarlyView.
This work uncovers the physical mechanism of large atomic models for molten salts by linking atomic contribution to electronic structure features. We demonstrate that energy predictions are physically determined by the local occupancy of frontier orbitals.
Yuliang Guo, Xiaobo Sun, Xiaoli Xi, Zuoren Nie   +3 more
wiley   +1 more source

Vacancy‐Suppressed Garnet Electrolytes for Durable Solid‐State Batteries

Advanced Science, EarlyView.
A Li/O‐rich sintering strategy effectively suppresses intrinsic lithium and oxygen vacancies in cubic garnet electrolytes, yielding a dense and stable microstructure. The vacancy‐controlled electrolyte exhibits enhanced interfacial and air stability, enabling long‐term solid‐state battery cycling and providing a general design principle for defect ...
Seokjae Hong, Kwang Ho Shin, Kyoung Sun Kim, Jinhwan Kim, Jaegi Lee, Byung‐Gun Park, Won G. Hong, In Hye Kwak, Kyubin Shim, Young‐Sang Yu, Ju Young Kim, Young Hwa Jung, Min Wook Pin, Hyeon‐Jong Lee, Hojoon Kim, Dong‐Hwa Seo, Hosun Shin, Dongju Lee, Seung‐Ho Yu, Sung‐Kyun Jung, Hyungsub Kim   +20 more
wiley   +1 more source

Unraveling Charge and Energy Transfer in a Singlet Fission Donor-Acceptor Complex: An <i>Ab Initio</i> Quantum Dynamical Study. [PDF]

J Chem Theory Comput
Thalmann KS, Coto PB, Thoss M.
europepmc   +1 more source

Superradiance and Broadband Emission Driving Fast Electron Dephasing in Open Quantum Systems

Advanced Science, EarlyView.
We uncover the physical origin of ultrafast electron dephasing in solid‐state high‐harmonic generation by simulating the Lindblad equation for the dissipative Hubbard model. Coexistence of Dicke superradiance and broadband emission is revealed, whose destructive interference shortens the effective scattering time and provides a unified picture of ...
Gimin Bae, Youngjae Kim, Jae Dong Lee
wiley   +1 more source

Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM. [PDF]

Proc Natl Acad Sci U S A
Saha A, Pattison AJ, Bustillo KC, Mittan-Moreau DW, Brewster AS, Zhang J, Ercius P.   +6 more
europepmc   +1 more source

Basal Plane Activation of SnS2 Thin‐Film by Fluorine Doping for Selective Solar‐Driven CO2 Reduction With Enhanced Quantum Efficiency

Advanced Science, EarlyView.
The synergistic effect of fluorine doping and sulfur vacancies boosts the activity of the active sites without active‐site modulation, leading to enhanced CO2 photoreduction efficiency and a selectivity switch from CH4 to CO on tin disulfide continuous thin films. ABSTRACT Photocatalytic conversion of CO2 into value‐added fuels offers a viable approach
Tadios Tesfaye Mamo, Mohammad Qorbani, Adane Gebresilassie Hailemariam, Putikam Raghunath, Che‐Men Chu, Wen‐Hsin Yuan, Amr Sabbah, Yen‐Yu Wang, Shuo‐Yun Chang, Ming‐Chang Lin, Wei‐Yen Woon, Yu‐Jung Lu, Heng‐Liang Wu, Ken‐Tsung Wong, Kuei‐Hsien Chen, Li‐Chyong Chen   +15 more
wiley   +1 more source

Correction to "Ab Initio Design of Molecular Qubits with Electric Field Control". [PDF]

J Am Chem Soc
Morrillo WT, Cumming HIJ, Mattioni A, Staab JK, Chilton NF.   +4 more
europepmc   +1 more source

Tunable Negative Thermal Expansion in Fe/Cr‐Substituted Nd2Co17 Compounds via Magnetoelastic Coupling

Advanced Science, EarlyView.
This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li, Chenfei Qv, Haoran Tu, Qinfen Gu, Wayne D. Hutchison, Stewart J. Campbell, Zhenxiang Cheng, Wenquan Wang, Jianli Wang   +8 more
wiley   +1 more source