Published 1989 | Version v1
Report Open

Quantum chemical simulation of hydrogen like states in silicon and diamond

Creators

  • 1. AN Belorusskoj SSR, Minsk (Byelorussian SSR). Inst. Fiziki Tverdogo Tela i Poluprovodnikov
  • 2. AN SSSR, Leningrad (USSR). Inst. Yadernoj Fiziki
  • 3. AN Kazakhskoj SSR, Alma-Ata (USSR). Inst. Fiziki Vysokikh Ehnergij

Description

The quantum-chemical methods of the complete neglect of differential overlap (CNDO) and intermediate neglect of differential overlap (INDO) are used to calculate the electronic structure of atomic hydrogen (muonium) located at different interstital sites of the silicon and diamond crystal lattices. The electronic g- and hyperfine interaction tensors of the impure atom are determined.The results obtained are compared with the experimental data on the 'normal' (Mu') and 'anomalous' (Mu*) muonium centers as well as on the hydrogen-bearing Si-AA9 EPR center which is a hydrogen-bearing analogue of (Mu*). The most likely localization sites for hydrogen (muonium) atoms in silicon and diamond crystals are established. 22 refs

Availability note (English)

MF available from INIS under the Report Number.

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Additional details

Additional titles

Original title (Russian)
Квантовохимическое моделирование водородоподобныкх состояний в кремнии и алмазе

Publishing Information

Imprint Pagination
36 p.
Report number
LIYaF--1474

INIS

Country of Publication
USSR
Country of Input or Organization
USSR
INIS RN
22029833
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMS; COMPUTER CALCULATIONS; CRYSTAL LATTICES; DIAMONDS; DIFFUSION; ELECTRONIC STRUCTURE; GYROMAGNETIC RATIO; HYDROGEN; HYPERFINE STRUCTURE; INTERSTITIALS; MUONIUM; SILICON; SOLID CLUSTERS
Descriptors DEC
CARBON; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; MINERALS; NONMETALS; POINT DEFECTS; SEMIMETALS