Energy convergency of the first principles calculations on aluminum boundary -Reliable methods of the first principles calculations on boundary energy-
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چکیده
منابع مشابه
Electron energy loss spectrum of graphane from first-principles calculations.
In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely 'graphane', has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including el...
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C. Cazorla,1,2,3 D. Alfè,2,3,4,5 and M. J. Gillan3,4,5 1Institut de Ciéncia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain 2Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom 3Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom 4London Centre for Nanotechnology, University College London, London WC...
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ژورنال
عنوان ژورنال: Journal of Japan Institute of Light Metals
سال: 2019
ISSN: 0451-5994,1880-8018
DOI: 10.2464/jilm.69.518