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Thermodynamic Calculations of the Debye‐Waller Frequency Integrals of Alkaline Earth Fluorides
Author(s) -
Brade R. M.,
Yates B.
Publication year - 1969
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19690360217
Subject(s) - debye model , debye , debye function , thermal expansion , debye–waller factor , harmonic , diffraction , chemistry , thermodynamics , heat capacity , spectral line , atomic physics , neutron diffraction , condensed matter physics , physics , debye length , ion , optics , quantum mechanics , organic chemistry
The maximum frequencies of the Debye distributions having the same n ‐th moments as the vibrational frequency spectra in CaF 2 , SrF 2 , and BaF 2 , calculated from specific heat, thermal expansion, and elastic constant data, have been applied in the quasi‐harmonic approximation to calculate the Debye‐Waller frequency integrals of these solids. High‐and low‐temperature series expansions and Padé approximants have been employed to calculate these parameters as functions of temperature between 0 and 300 °K. Good agreement is observed between the values calculated for CaF 2 and BaF 2 at room temperature and those based upon neutron diffraction studies.