Beyond muffin-tin model for theoretical analysis of As K-edge XANES of InAs |
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| Affiliation: | 1. Department of Civil, Environmental and Natural Resources Engineering, Luleå University of Technology, Luleå, 971 87, Sweden;2. Civil Engineering Department, University of Mosul, Mosul, 41002, Iraq;3. Department of Civil, Environmental and Natural Resources Engineering, Luleå University of Technology, Luleå, 971 87, Drawrite AB Sweden;1. Department of Emergency Medicine, Chang Gung Memorial Hospital Linkou, Kweishan, Taoyuan 33305, Taiwan;2. Department of Emergency Medicine, Chang Gung Memorial Hospital Keelung, Keelung 20401, Taiwan;3. Clinical Informatics and Medical Statistics Research Center, Chang Gung University, Kweishan, Taoyuan 33302, Taiwan;1. University of South Australia, Mawson Lakes Campus, Mawson Lakes, Australia;2. Chalmers University of Technology, Kemivägen 10, 412 96 Gothenburg, Sweden |
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| Abstract: | Three alternative approaches have been applied to calculate As K-edge XANES of InAs: multiple scattering (MS) theory, non-muffin-tin finite difference method (FDM) and full potential linearized augmented plane wave (FLAPW) method. Such combination allows to make the distinction between two types of non-muffin-tin effects. First, in the interstitial region the potential is not constant. Second, the covalent bonds increase the charge density between nearest atoms and lead to additional loss of spherical symmetry of the potential within MT spheres. |
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