Results 81 to 90 of about 174,741 (346)

2D Magnetic and Topological Quantum Materials and Devices for Ultralow Power Spintronics

Advanced Functional Materials, EarlyView.
2D magnets and topological quantum materials enable ultralow‐power spintronics by combining robust magnetic order with symmetry‐protected, Berry‐curvature‐driven transport. Fundamentals of 2D anisotropy and spin‐orbit‐coupling induced band inversion are linked to scalable growth and vdW stacking.
Brahmdutta Dixit, Yifei Yang, Shawn Li, Yu‐Chia Chen, Qi Jia, Jian‐Ping Wang   +5 more
wiley   +1 more source

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

, 2015
Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet.
Lei, Ming, Lu, Jing, Ni, Zeyuan, Pan, Yuanyuan, Quhe, Ruge, Shi, Junjie, Song, Zhigang, Wang, Yangyang, Yang, Jinbo, Yang, Li, Ye, Meng, Zhong, Hongxia   +11 more
core   +1 more source

E1 amplitudes, lifetimes, and polarizabilities of the low-lying levels of atomic ytterbium [PDF]

, 1999
The results of ab initio calculation of E1 amplitudes, lifetimes,and polarizabilities for several low-lying levels of ytterbium are reported. The effective Hamiltonian for the valence electrons has been constructed in the frame of CI+MBPT method and ...
A. Dalgarno, A. Fukumi, A. Kreutztrager, C.J. Bowers, D.R. Bates, I. I. Sobelman, J. Li, J. Migdalek, K.B. Blagoev, K.M.S. Saxena, M. Baumann, M. Baumann, M. G. Kozlov, M.D. Kunisz, M.G. Kozlov, M.G. Kozlov, M.G. Kozlov, N. P. Penkin, P. Bogdanovich, P. Kulina, R.H. Rinkleff, R.M. Sternheimer, R.M. Sternheimer, R.M. Sternheimer, S. G. Porsev, S. G. Porsev, S.A. Blundell, S.G. Porsev, T. Andersen, V.A. Dzuba, V.A. Dzuba, V.A. Dzuba, V.A. Dzuba, V.A. Dzuba, V.A. Dzuba, V.F. Brattsev, W. C. Martin, W. Marciano, Y.S. Bai, Yu. G. Rakhlina   +39 more
core   +2 more sources

Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization

Advanced Functional Materials, EarlyView.
Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan, Zhiqiang Zhao, Oliver J. Conquest, Ying Shu, Haoyue Sun, Chunjing Su, Qi Cheng, Aloysius Soon, Catherine Stampfl, Jun Huang   +9 more
wiley   +1 more source

Soft and Isotropic Phonons in PrFeAsO_{1-y}

, 2011
Phonons in single crystals of PrFeAsO_{1-y} are investigated using high-resolution inelastic x-ray scattering and ab initio pseudopotential calculations. Extensive measurements of several samples at temperatures spanning the magnetic ordering temperature
Arai, M., Baron, A. Q. R., Eisaki, H., Fukuda, T., Ishikado, M., Iyo, A., Kito, H., Machida, M., Mizuki, J., Nakamura, H., Shamoto, S., Uchiyama, H.   +11 more
core   +1 more source

Intrinsic Nanopore‐Assisted SnP2S6 Memristors With Ti Ion Dynamics for Compact Logic‐In‐Memory Hardware

Advanced Functional Materials, EarlyView.
Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun, Sanchali Mitra, Hongxi Su, Jiali Huo, Haofei Zheng, Michel Bosman, Yee Sin Ang, Kah‐Wee Ang   +7 more
wiley   +1 more source

Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

Química Nova, 2002
A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms ...
Cirino José Jair Vianna, Bertran Celso Aparecido   +1 more
doaj  

Excited state properties of polycyclic hydrocarbons based dyes

Condensed Matter Physics, 2019
In this paper we present a comprehensive ab initio study of polycyclic hydrocarbons based dyes. The purpose of the work is to obtain electronic properties of the materials which are supposed to be used in organic electronic devices. The list of materials
Yu.V. Klysko, S.V. Syrotyuk
doaj   +1 more source

CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALIX[4]ARENE: THEORETICAL STUDY USING AB INITIO METHOD

Indonesian Journal of Chemistry, 2010
Molecular structures were optimized for the calix[4]arene by ab initio method at the Hartree-Fock level of theory using LANL2DZ and 6-311G basis sets. Conformational equilibrium of four calix[4]arene conformers are reported. The results are compared with
Hanggara Sudrajat, Ria Armunanto
doaj   +1 more source

Impact ionization in GaAs: a screened exchange density functional approach

, 2001
Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane ...
A. Continenza, A. J. Freeman, A. Seidl, C.B. Geller, C.B. Geller, D. Harrison, D. Harrison, D.M. Bylander, E. Wimmer, G. Cappellini, G. E. Bulman, H.J. Monkhorst, H.K. Jung, J. Bude, M. Stobbe, M.L. Cohen, N. Sano, P. Hohenberg, R. Asahi, R. Asahi, R. Redmer, S. Massidda, S. Picozzi, T.P. Humphreys, W. Kohn, Y. Wang   +25 more
core   +1 more source