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Debye‐Waller factors of MgO and CaO by a modified shell model
Author(s) -
Dayal B.
Publication year - 1975
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.2220680142
Subject(s) - debye , shell (structure) , square (algebra) , debye model , mean square , ion , mean squared displacement , shell model , materials science , thermodynamics , root mean square , chemistry , condensed matter physics , physics , mathematics , atomic physics , mathematical analysis , geometry , computational chemistry , composite material , quantum mechanics , molecular dynamics , organic chemistry
Calculated values of the average mean square displacements for MgO and CaO have been plotted as functions of temperature, while the Debye‐Waller B ‐values and the mean square displacements for Mg and O, and Ca and O ions have been tabulated. The calculations have been done by a modified shell model, in which three‐body forces have been incorporated on the lines given by Verma and Singh, and Singh and Upadhyaya. The calculated values of the Debye‐Wailer factors and the mean square displacements are compared with available experimental values and good agreement is obtained.