Results 91 to 100 of about 71,384 (267)

Predicting Crystal Structures with Data Mining of Quantum Calculations

, 2003
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with ...
A. Zunger, D. de Fontaine, Dane Morgan, E. C. Van Reuth, F. R. De Boer, G. Ceder, G. B. Olson, Gerbrand Ceder, J. E. Jackson, John Rodgers, Kristin Persson, M. F. Ashby, P. Villars, P. S. White, R. Kramer, R. H. Victora, S. De Jong, S. Wold, Stefano Curtarolo, W. Hume-Rothery   +19 more
core   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Layer‐Dependent Antiferromagnetic Chern and Axion Insulating States in UOTe

Advanced Science, EarlyView.
Layer‐dependent topological phases are identified in the van der Waals antiferromagnet UOTe. Ab initio calculations reveal bilayer UOTe as a rare example of high‐temperature antiferromagnetic Chern insulator with quantized Hall conductivity and near‐zero net magnetization, while odd‐layer films exhibit axion‐insulator‐like behavior with quantized spin ...
Sougata Mardanya, Barun Ghosh, Mengke Liu, Christopher Broyles, Junyeong Ahn, Kai Sun, Jennifer E. Hoffman, Sheng Ran, Arun Bansil, Su‐Yang Xu, Sugata Chowdhury   +10 more
wiley   +1 more source

Ab initio quantum-chemistry database for N2 (v, J) + N in a state-to-state implementation of the DSMC method

, 2017
In this work, the implementation within DSMC of a coarse-grain model for nitrogen is presented. The main contribution of this thesis is the development of a methodology by which a detailed state-to-state reaction mechanism for internal energy exchange and molecular dissociation can be reduced to a manageable size and incorporated into a DSMC code.
openaire   +2 more sources

Electronic Structure Reorganization in MPS3 via d‐Shell‐Selective Alkali Metal Doping

Advanced Science, EarlyView.
Alkali metal doping of layered MPS3 antiferromagnets reveals d‐shell‐selective responses. While MnPS3 resists charge transfer due to its half‐filled 3d5 shell, FePS3 and NiPS3 behave similarly to CoPS3 by accommodating extra d‐electrons. Yet only CoPS3, with its least stable d‐shell, undergoes pronounced band restructuring and a semiconducting‐to ...
Jonah Elias Nitschke, Preeti Bhumla, Till Willershausen, Patrick Merisescu, David Maximilian Janas, Lasse Sternemann, Michael Gutnikov, Karl Schiller, Valentin Mischke, Michele Capra, Mira Sophie Arndt, Silvana Botti, Mirko Cinchetti   +12 more
wiley   +1 more source

Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures

Advanced Science, EarlyView.
In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu, Fulu Zheng, San‐Dong Guo, Thomas Frauenheim, Zhaobo Zhou, Junjie He   +5 more
wiley   +1 more source

Overcoming the Trade‐Off Between Magnetic Coupling and Electrical Insulation in Soft Magnetic Materials via Nanochain Engineering

Advanced Science, EarlyView.
This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo, Lichen Liu, Haibo Ke, Rongsheng Bai, Huaping Ding, Jing Zhou, Zhenxiang Cheng, Peng Yu, Weihua Wang   +8 more
wiley   +1 more source

Transmission of Radio‐Frequency Waves and Nuclear Magnetic Resonance in Lanthanum Superhydrides

Advanced Science, EarlyView.
1H NMR and radio‐frequency transmission measurements of lanthanum superhydrides at 165 GPa reveals a transition at 260–280 K by a strong suppression of the signal intensity, significant changes in NMR spectra, including a dramatic decrease of the relaxation rate 1/T1T, and pronounced shielding effect, which may have a superconducting nature.
Dmitrii V. Semenok, Florian Bärtl, Di Zhou, Toni Helm, Sven Luther, Joachim Wosnitza, Ivan A. Troyan, Viktor V. Struzhkin, Hannes Kühne   +8 more
wiley   +1 more source

Lifshitz Transition in Correlated Topological Semimetals

Advanced Science, EarlyView.
Theoretical calculations reveal that in YPtBi and GdPtBi, strong electronic correlations shift topological Dirac nodes away from the Fermi level by forming large hole pockets. This effect is sensitive to temperature and arises from interactions among 4d or 4f electrons, offering insights into Fermi surface engineering in quantum materials.
Byungkyun Kang, Myoung‐Hwan Kim, Chul Hong Park, Anderson Janotti, Eunja Kim   +4 more
wiley   +1 more source

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