Covalent Bond in Crystals. IV. Lattice Deformation Energies
- 15 April 1968
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 168 (3) , 917-921
- https://doi.org/10.1103/physrev.168.917
Abstract
A general method is described for calculating lattice deformation energies in covalent structures. The formulas are presented explicitly for harmonic energies in diamond-type crystals. The theory differs intrinsically from linear screening theories because of the inclusion of bond-stretching terms. These are calculated using a dynamical covalent sum rule. The results show that bond stretching leads to large bond-bond interaction energies that are similar to those in a nearest-neighbor classical shell model. The theory can be used to infer the covalent screening function from lattice vibration spectra measured by inelastic neutron scattering.Keywords
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