Summary
The dynamical properties of atoms in crystalline solids are reviewed, in the framework of the quasi-harmonic approximation for the Born-Oppenheimer potential energy hypersurface. Model interatomic potential functions, fitted to either theoretical or experimental data, are discussed. Methods and results of calculations of phonon spectra and thermodynamic functions, both by use of model potentials and of ab initio approaches, are presented.
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© 1996 Springer-Verlag Berlin Heidelberg
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Catti, M. (1996). Lattice Dynamics and Thermodynamic Properties. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_12
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DOI: https://doi.org/10.1007/978-3-642-61478-1_12
Publisher Name: Springer, Berlin, Heidelberg
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