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Use of ab initio pseudopotentials for the assignment of boundary conditions of clusters modeling MgO

✍ Scribed by V. A. Nasluzov; G. L. Gutsev; V. V. Rivanenkov; K. M. Neiman; A. G. Anshits

Book ID
104936264
Publisher
SP MAIK Nauka/Interperiodica
Year
1992
Tongue
English
Weight
420 KB
Volume
33
Category
Article
ISSN
0022-4766

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Density functional cluster description o
Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials
✍ Ilya V. Yudanov; Vladimir A. Nasluzov; Konstantin M. Neyman; Notker RΓΆsch πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 224 KB πŸ‘ 2 views

Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often Ε½ . taken into account by embedding the cluster in an array of point charges PCs . However, anions at the cluster boundary can be strongly p