Group-fittedab initiosingle- and multiple-scattering EXAFS Debye-Waller factors
نویسندگان
چکیده
منابع مشابه
On EXAFS Debye-Waller factor and recent advances.
The effects of structural and vibrational disorder on the EXAFS signals are parameterized in terms of the Debye Waller (DW) factor. Here the vibrational contribution is addressed, which for most systems can be singled out by studying the temperature dependence of the EXAFS DW factor, which corresponds to a good accuracy to the parallel mean square relative displacement (MSRD) around the inter-a...
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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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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...
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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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By means of first principles calculations, we compute the effective electron-phonon coupling constant G(0) governing the electron cooling in photoexcited bismuth. G(0) strongly increases as a function of electron temperature, which can be traced back to the semimetallic nature of bismuth. We also use a thermodynamical model to compute the time evolution of both electron and lattice temperatures...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.65.201103