Energetics of NP and NB complexes in silicon
| Autor: | A.V Visikovski, V.G Zavodinsky, I.A Kuyanov |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
General Computer Science
Silicon Chemistry Austin Model 1 Hartree–Fock method Ab initio General Physics and Astronomy chemistry.chemical_element General Chemistry Electronic structure Computational Mathematics Crystallography Mechanics of Materials Ab initio quantum chemistry methods Pairing Physics::Atomic and Molecular Clusters General Materials Science Physics::Atomic Physics Local-density approximation Atomic physics |
| Zdroj: | Computational Materials Science. 21:505-508 |
| ISSN: | 0927-0256 |
| Popis: | Using ab initio (Hartree–Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The formation energies are 1.6 eV for the NB coupling and 2.4 eV for the NP pairing. The N–P and N–B interatomic equilibrium distances are about 3.5 A for both complexes. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect