QUANTUM-CHEMICAL SIMULATIONS OF FREE AND BOUND HOLE POLARONS IN CORUNDUM CRYSTAL

Authors
ZHUKOVSKII YF KOTOMIN EA NIEMINEN RM STASHANS A
Citation
Yf. Zhukovskii et al., QUANTUM-CHEMICAL SIMULATIONS OF FREE AND BOUND HOLE POLARONS IN CORUNDUM CRYSTAL, Computational materials science, 7(3), 1997, pp. 285-294
Citations number
46
Categorie Soggetti
Material Science
Journal title
Computational materials science → ACNP
ISSN journal
09270256
Volume
7
Issue
3
Year of publication
1997
Pages
285 - 294
Database
ISI
SICI code
0927-0256(1997)7:3<285:QSOFAB>2.0.ZU;2-3
Abstract
The semi-empirical method of the so-called intermediate neglect of dif ferential overlap (INDO) has been applied to the calculations of the h ole small-radius polarons in corundum crystals, Results for optimized atomic and electronic structure using two different approaches (the mo lecular cluster and periodic, supercell model) are critically compared . It is shown that the main results are similar in both cases.