Advances in modelling electron energy loss spectra from first principles
نویسندگان
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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In a previous study, we used transmission electron microscopy and electron energy-loss (EEL) spectroscopy to investigate dehydrogenation of AlH₃ particles. In the present study, we systematically examine differences in the chemical bonding states of Al-containing compounds (including AlH₃) by comparing their Al-L2,3 EEL spectra. The spectral chemical shift and the fine peak structure of the spe...
متن کاملElectron-hole excitations and optical spectra from first principles
We present a recently developed approach to calculate electron-hole excitations and the optical spectra of condensed matter from first principles. The key concept is to describe the excitations of the electronic system by the corresponding oneand two-particle Green’s function. The method combines three computational techniques. First, the electronic ground state is treated within density-functi...
متن کاملOptical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first principles approach
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by ab initio calculations in the framework of time-dependent density functional theory. We compare the results with those obtained for the corresponding layered structures, i.e. the graphene and hexagonal BN sheets. In particular, we focus on the role of depolarization...
متن کاملExtracting the Ag surface and volume loss functions from reflection electron energy loss spectra
Reflection electron energy loss spectra have been measured for silver using incoming electrons with energies between 5 and 40 keV, in a surface and volume-sensitive geometry. Bulk and surface loss functions are extracted from these data and various consistency checks are applied to the obtained loss functions. Depositing minute amounts of Al onto the Ag surface causes a severe reduction in surf...
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ژورنال
عنوان ژورنال: Journal of Physics: Materials
سال: 2021
ISSN: 2515-7639
DOI: 10.1088/2515-7639/abebd2