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.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
S. Nose, Mol. Phys. 52, 255 (1984).
M. Born and K. Huang, Dynamical Theory of Crystal Lattice, Clarendon Press, Oxford (1954).
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
M.P. Tosi, Solid State Phys. 16, 1 (1964).
C.R.A. Catlow and A.N. Cormack, Inter. Rev. Phys. Chem. 6, 227 (1987).
B.G. Dick and A.W. Overhauser, Phys. Rev. 112, 90 (1958).
V. Nusslein and U. Schroeder, Phys. Status Solidi 21, 309 (1967).
K. Fischer, Phys. Status Solidi b 66, 295 (1974).
C.R.A. Catlow and W.C. Mackrodt, Computer Simulations of Solids. Lecture Notes in Physics, Vol. 166. Springer, Berlin (1982).
M. Catti, Acta Crystallogr. A 45, 20 (1989).
G.D. Price and S.C. Parker, Phys. Chem. Minerals 10, 209 (1984).
M. Catti, Phys.Chem. Minerals 16, 582 (1989).
A. Pavese, M. Catti, G.D. Price and R.A. Jackson, Phys. Chem. Minerals 19, 80 (1992).
A.C. Lasaga and G.V. Gibbs, Phys. Chem. Minerals 17, 485 (1991).
S. Tsuneyuki, M. Tsukada, H. Aoki, Y. Matsui. Phys. Rev. Lett. 7, 869 (1988).
B.W.H. van Beest, G.J. Kramer, R.A. van Santen. Phys. Rev. Lett. 16, 1955 (1990).
J. Purton, R. Jones, C.R.A. Catlow, M. Leslie. Phys. Chem. Minerals 19, 392 (1993).
M.T. Dove, Introduction to Lattice Dynamics, Cambridge University Press (1993).
M.M. Elcombe and A.W. Pryor, J. Phys. C: Solid State Phys. 3, 492 (1970).
M. Catti, R. Dovesi, A. Pavese and V.R. Saunders, J. Phys.: Condens. Matter 3, 4151 (1991).
P. Giannozzi, S. de Gironcoli, P. Pavone and S. Baroni, Phys. Rev. B 43, 7231 (1991).
S.C. Parker and G.D. Price, Adv. Solid State Chem. 1, 295 (1989).
M. Catti, A. Pavese and G.D. Price, Phys.Chem. Minerals 19, 472 (1993).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1996 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
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
Download citation
DOI: https://doi.org/10.1007/978-3-642-61478-1_12
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-61645-0
Online ISBN: 978-3-642-61478-1
eBook Packages: Springer Book Archive