Energy gaps of Si nanoparticles using size-dependent Debye-Waller factors
نویسندگان
چکیده
منابع مشابه
XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe-Porphyrin Complexes
We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe –porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spect...
متن کاملSingle 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...
متن کاملDebye Waller Factors and Lamb Factors in the Scattering of X-rays, -rays and Thermal Neutrons
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 کاملSize-dependent spinodal and miscibility gaps for intercalation in nanoparticles.
Using a recently proposed mathematical model for intercalation dynamics in phase-separating materials ( Singh , G. K. , Ceder , G. and Bazant , M. Z. Electrochimica Acta 2008 , 53 , 7599. ), we show that the spinodal and miscibility gaps generally shrink as the host particle size decreases to the nanoscale. Our work is motivated by recent experiments on the high-rate Li-ion battery material LiF...
متن کاملDebye–Waller coefficient of heavily deformed nanocrystalline iron1
Synchrotron radiation X-ray diffraction (XRD) patterns from an extensively ball-milled iron alloy powder were collected at 100, 200 and 300 K. The results were analysed together with those using extended X-ray absorption fine structure, measured on the same sample at liquid nitrogen temperature (77 K) and at room temperature (300 K), to assess the contribution of static disorder to the Debye-Wa...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials Research Bulletin
سال: 2021
ISSN: 0025-5408
DOI: 10.1016/j.materresbull.2021.111428