Results 111 to 120 of about 1,610,034 (354)

it Ab initio calculations of the dynamic response of beryllium

, 1994
We present results from ab initio calculations of the full inverse dielectric matrix of beryllium, from which we obtain the dynamic scattering cross section.
R. W. Godby, Maddocks, N.E., Needs, R.J., R. J. Needs, Godby, R.W., N. E. Maddocks   +5 more
core   +1 more source

1T‐to‐2H Phase Evolution During Epitaxial Growth of Transition Metal Dichalcogenides

Advanced Materials, EarlyView.
During MOCVD growth of MoS2 and WSe2, a transient metallic 1T phase emerges in early, edge‐rich, chalcogen‐deficient domains and declines as the films ultimately coalesce as 2H material. Together, experiments and ReaxFF simulations link domain size, edge stoichiometry, and vacancies to this evolution.
Andrew R. Graves, Yiru Zhu, Matin Salimi Irdmusa, Nadire Nayir, Thomas V. Mc Knight, Chen Chen, Ke Wang, Adri C. T. van Duin, Joan M. Redwing   +8 more
wiley   +1 more source

All-Electron ab Initio Calculations on Tetramethyltin

The Journal of Physical Chemistry, 1994
All-electron ab initio (nonrelativistic) calculations on tetramethyltin, Sn(CH3)4, have been carried out at the SCF, MP2, and MP4 levels of theory. At the MP4 correlation level the Sn-C bond distance is predicted to be 2.144 Å, in excellent agreement with experiment.
Papakondylis, A., Mavridis, A., Bigot, B.   +2 more
openaire   +3 more sources

Ab initio calculations of thermal radiative properties: The semiconductor GaAs

, 2010
Spectral reflectance of GaAs from infrared (IR) to ultra-violet (UV) bands is predicted using ab initio calculations. We first predict the spectral dielectric function.
Ruan, X, Bao, Hua, Hua Bao, Xiulin Ruan
core   +1 more source

Highly Sensitive Broadband Photodetectors Based on Donor–Acceptor 2D Conjugated Coordination Polymers

Advanced Materials, EarlyView.
Donor–acceptor molecular design and chemical vapor deposition growth enable the two‐dimensional nickel‐tetraaminobenzoquinone films with strong broadband absorption and efficient charge separation. The resulting photodetectors exhibit a structured broadband response with a high responsivity of ∼3.1 A W−1 and a response time of ∼170 µs, which surpasses ...
Yunxu Chen, Jinxin Liu, Shuai Fu, Apurba Mahapatra, Dongxu Wang, Mike Hambsch, Angelika Wrzesińska‐Lashkova, Jing Wang, Fabian Paulus, Yana Vaynzof, Stefan C. B. Mannsfeld, Fuchun Zhang, Mischa Bonn, Renhao Dong, Xinliang Feng   +14 more
wiley   +1 more source

Breaking Bottlenecks in Solid Electrolyte Discovery With Large Artificial Intelligence Models

Advanced Materials, EarlyView.
Large AI models are presented as a route to break key bottlenecks in solid electrolyte discovery by linking materials databases, machine‐learning interatomic potentials, large language models, and autonomous experiments. This perspective highlights how AI can accelerate the identification of solid electrolytes with fast ion transport, stable interfaces,
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng, Chuanyu Liu, Qian Wang, Melissa Jane Meadowcroft, Vlad Badilita, Carlos Miguel Costa, Senentxu Lanceros‐Méndez, Ying Li, Chenyao Ma, Weibo Gong, Surendra Kumar Martha, Aloysius Soon, Piao Ma, Di Zhang, Teguh Ariyanto, Sudaryanto, Hiroshi Kakinuma, Jie Zhao, Jiayu Peng, Pengfei Ou, Jun Lu, Shin‐ichi Orimo, Hao Li   +24 more
wiley   +1 more source

Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals [PDF]

, 1995
We use ab initio pseudopotential electronic-structure methods to describe successfully both the detailed static structures and the structural transformation in B2O3 crystals.
Takada, Akira; Catlow, C. R. A.; Lin, J. S.; Price, G.D.; Lee, Ming-hsein; Milman, V.; Payne, M.C., Akira Takada, C. R. A. Catlow, M. H. Lee, J. S. Lin, G. D. Price, V. Milman, M. C. Payne   +7 more
core   +1 more source

A Simple Descriptor for Solid‐State Ionic Conductors Across Chemistries

Advanced Materials, EarlyView.
Researchers develop a simple and transferable descriptor, distance contraction, for solid‐state ion migration across Li‐, Na‐, K‐, and Mg‐ion conductors and diverse anion chemistries. By capturing the maximum local contraction experienced by the migrating ion, the descriptor enables rapid materials screening and unifies diverse ion‐transport mechanisms.
Ramanuja Srinivasan Saravanan, Charles E. Schwarz, Felix Adams, Kiyan Amirian, Yifei Mo   +4 more
wiley   +1 more source

Ab initio Gorkov-Green's function calculations of open-shell nuclei [PDF]

, 2013
We present results from a new ab initio method that uses the self-consistent Gorkov-Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei on the basis ...
Duguet, Thomas, Barbieri, C., Soma V., Somà, V., Duguet, T., Duguet T., Barbieri C., Barbieri, Carlo, Somà, Vittorio, Duguet, T, Barbieri, C, Soma, V   +11 more
core   +1 more source

Leveraging Mechanical Resonances for the Selection of Promising Materials in Complex Phase Spaces

Advanced Materials Technologies, EarlyView.
A central challenge in materials science is the design of new functional materials with enhanced performance for targeted applications. This paper demonstrates that “listening” to materials through measuring their mechanical resonances is a rich, and largely untapped, platform for the rapid identification of promising novel compounds and a powerful ...
Christopher A. Mizzi, Osman El‐Atwani, Tannor T. J. Munroe, Saryu Fensin, Boris Maiorov   +4 more
wiley   +1 more source