Multiple Scattering Debye-Waller Factors for Arsenate
نویسندگان
چکیده
منابع مشابه
Single and multiple scattering XAFS Debye-Waller factors for crystalline materials using periodic Density Functional Theory
We present an accurate and efficient technique for calculating thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWFs) applicable to crystalline materials. Using Density Functional Theory on a 3 3 3 × × supercell pattern of MnO structure, under the nonlocal hybrid B3LYP functional paired with Gaussian local basis sets, we obtain the normal mode eigenfrequencies and eigenvecto...
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We consider atom-surface scattering at low surface temperature, fixed incident energy and fixed interaction potential. We examine the limit as the mass m of the incident particle -oc, and thus its de Broglie wavelength --* 0. We show that in this "classical" limit, the Debye-Waller factor (a quantum effect) for the strictly elastic scattering amplitude tends to a finite limit. We propose scatte...
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The paper reviews the applicability of Debye-Waller factors and of Lamb factors to the non-resonant and resonant elastic scattering of X-rays, gamma-rays and thermal neutrons, emphasizing temporal aspects in the interactions. The influence of static disorder upon elastic scattering, in particular upon resonance scattering, is likewise treated. The scattering of X-rays, y-rays and thermal neutro...
متن کاملAb Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials
A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) DebyeWaller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin–optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal ...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2013
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/430/1/012086