Electron states of YAG probed by energy-loss near-edge spectrometry and ab initio calculations

Autor:	Wai-Yim Ching, Manfred Rühle, Yong-Nian Xu, Mehmet Ali Gülgün
Rok vydání:	1999
Předmět:	Ab initio quantum chemistry methods Chemistry Linear combination of atomic orbitals General Chemical Engineering Scanning transmission electron microscopy Ab initio General Physics and Astronomy Electronic structure Electron Local-density approximation Atomic physics Spectral line
Zdroj:	Philosophical Magazine B. 79:921-940
ISSN:	1463-6417 1364-2812
Popis:	Al K, Al L2,3, O K, Y L2,3, and Y M2,3 energy-loss near-edge structures (ELNESs) of Y3Al5O12 (YAG) were measured using a dedicated scanning transmission electron microscope equipped with a parallel electron energy-loss spectrometer system. An attempt was made to interpret the experimental edges with the help of calculated near-edge structures. An ab initio orthogonalized linear combination of atomic orbitals method, within the local density approximation (LDA), was used to calculate the electronic structure of YAG. Site-decomposed and symmetry projected local densities of states (LDOS) and photo-absorption cross-sections (PACS) were compared to experimental ELNES spectra. There is reasonable agreement between the five different, measured spectra and calculated near-edge structures. PACS calculations correlated better than LDOS with the experimental edges in terms of relative intensities of the peaks. Through a comparison with site-decomposed LDOS calculations, several features of the experimental...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b83633cbd1bce04c46d1a74b7c988d53 https://doi.org/10.1080/13642819908214850 Zobrazit plný text záznamu Plný text ve formátu PDF