Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
Document Type
Article
Publication Date
1-1-2001
Abstract
We present a method of deriving effective core potentials (ECP’s) for negative and positive ions. These ECP’s are adapted to ionic crystals and can be used as components of an embedding model in most quantum chemistry codes. Cluster-in-the-lattice calculations of several defects and impurity centers in MgO are examined as a test. © 2001 The American Physical Society.
Publication Title
Physical Review B - Condensed Matter and Materials Physics
Recommended Citation
Luaña, V.,
Recio, J.,
Pendás, A.,
Blanco, M.,
Pueyo, L.,
&
Pandey, R.
(2001).
Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal.
Physical Review B - Condensed Matter and Materials Physics,
64(10).
http://doi.org/10.1103/PhysRevB.64.104102
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10032