Results 91 to 100 of about 174,741 (346)

Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection

Advanced Functional Materials, EarlyView.
A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song, Lijie Wang, Jiayi Wang, Yafeng Xu, Renqian Zhou, Shulin Chen, Partha Maity, Peng Yuan, Yongcao Zhang, Bingyao Shao, Jian‐Xin Wang, Jun Yin, Ren‐Wu Huang, Youyou Yuan, Taimoor Ahmad, Osman M. Bakr, Omar F. Mohammed   +16 more
wiley   +1 more source

Open-shell nuclei from No-Core Shell Model with perturbative improvement

Physics Letters B, 2018
We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary open-shell nuclei ...
Alexander Tichai, Eskendr Gebrerufael, Klaus Vobig, Robert Roth   +3 more
doaj   +1 more source

Energy Gaps in Graphene Nanoribbons

, 2006
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation.
G. Dresselhaus, Marvin L. Cohen, Steven G. Louie, Young-Woo Son   +3 more
core   +1 more source

In Situ Amidation‐Derived Interfacial Modulation for Homogeneous Ultra‐High Nanoparticle Loading Toward Robust and Flexible Piezoelectric Composites

Advanced Functional Materials, EarlyView.
Synergistic interfacial strategy between inorganic ceramic fillers and polymer chains effectively inhibit particle aggregation and interfacial incompatibility. complex covalent and non‐covalent interfacial interactions promote superior uniformity, ultra‐high ceramic filler loading, and strong grain‐to‐grain connectivity, thereby enabling the ...
HakSu Jang, In Beom Heo, Changyeon Baek, Dong Won Jeon, Donghun Lee, Nagamalleswara Rao Alluri, Hyejeong Choi, HyoMin Jeon, SungHoon Kim, Hyunseung Kim, Jihun Choi, Hyun‐Soo Chang, Chang Kyu Jeong, Min‐Ku Lee, Jun Mo Koo, Tiandong Zhang, Geon‐Tae Hwang, Sung Beom Cho, Gyoung‐Ja Lee, Hyeong Min Jin, Kwi‐Il Park   +20 more
wiley   +1 more source

Topological Phases in Triangular Lattices of Ru Adsorbed on Graphene: ab-initio calculations

, 2014
We have performed an ab initio investigation of the electronic properties of the graphene sheet adsorbed by Ru adatoms (Ru/graphene). For a particular set of triangular arrays of Ru adatoms, we find the formation of four (spin-polarized) Dirac cones ...
Acosta, C. Mera, da Silva, Antonio J. R., Fazzio, A., Lima, Matheus P., Miwa, R. H.   +4 more
core   +1 more source

ab initio calculations

, 2019
Citation: 'ab initio calculations' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.AT06946 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Spin Defects in Hexagonal Boron Nitride as 2D Strain Sensors

Advanced Functional Materials, EarlyView.
We demonstrate that boron‐vacancy (VB${\rm V}_{\rm B}$) centers in hexagonal boron nitride (hBN) enable quantitative strain sensing with sub‐micrometer resolution. Using this approach under continuously tunable in‐plane stress, we precisely quantify strain‐induced shifts of the E2g${\rm E}_{2{\rm g}}$ Raman mode in multilayer hBN, establishing VB${\rm ...
Zhao Mu, Zhaowei Zhang, Jules Fraunié, Cédric Robert, Grégory Seine, Bernard Gil, Guillaume Cassabois, Vincent Jacques   +7 more
wiley   +1 more source

Full orbital calculation scheme for materials with strongly correlated electrons

, 2004
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant partially filled ...
A. I. Lichtenstein, A. Sekiyama, A. V. Kozhevnikov, D. E. Kondakov, D. Vollhardt, D. Vollhardt, G. G. Hall, G. Keller, H. L. Skriver, H.-D. Kim, I. A. Nekrasov, I. Leonov, J. W. Allen, K. Held, K. Held, M. Jarrell,, M. R. Geller, N. Marzari, N. Marzari, O. K. Andersen, P. E. Blöchl, P. Metcalf, R. I. Blount, S. Suga, S.-K. Mo, S.-K. Mo, V. I. Anisimov, X. Ren, Z. V. Pchelkina   +28 more
core   +1 more source

Halide‐Dependent Photoluminescence and Heavy‐Atom Effects in Low‐Melting Organic–Inorganic Manganese Halides

Advanced Functional Materials, EarlyView.
Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya, Christian Balischewski, Jiyong Kim, Tiago Duarte, Lianshe Fu, Rute A.S. Ferreira, Alkit Beqiraj, Iuliia Mikulska, Diego Gianolio, Eric Sperlich, Felix Stete, Wouter Koopman, Christina Günter, Katlen Brennenstuhl, Daniel Van Opdenbosch, Cordt Zollfrank, Armin Wedel, Beth J. Murray, Małgorzata Swadźba‐Kwaśny, Tillmann Klamroth, Michael U. Kumke, Verónica de Zea Bermudez, Andreas Taubert   +22 more
wiley   +1 more source