Computer simulation and the dielectric constant of polarizable polar systems
β Scribed by M. Neumann; O. Steinhauser
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 493 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
An equation is derived which relates. for all boundary conditions currently used, the dipole moment fluctuations observed in computer simulations of polar systems to the frequency-dependent dielectric constant. Provided that the moditied dipohr interactions do not explicitly depend upon time, the re
Formulas for the dielectric constant and dissipation factor of a dielectric mixture of many components have been derived assuming (I) that the dipoles can point only in two definite directions, along and opposite to the directions of the applied field, and (2) that the dipole is a highly anisotropic
## Abstract The finite field approach has been implemented in the periodic __ab initio__ CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeO (wurtzite structure). To maintain the periodicity along the applied field direction, a β