Premium
Approaching bulk limit for three‐dimensional solids via the cyclic cluster approximation: Semiempirical INDO study
Author(s) -
Noga Jozef,
Baňacký Pavol,
Biskupič Stanislav,
Boča Roman,
Pelikán Peter,
Svrček Michal,
Zajac Anton
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990130)20:2<253::aid-jcc7>3.0.co;2-9
Subject(s) - germanium , limit (mathematics) , cluster (spacecraft) , chemistry , gallium nitride , diamond , doping , gallium arsenide , silicon , computational chemistry , molecular physics , materials science , condensed matter physics , physics , mathematics , mathematical analysis , computer science , organic chemistry , layer (electronics) , programming language
The cyclic cluster method has been examined for a number of solids using a recently developed computer code, Solid 98. Calculations are based on the quasirelativistic (QR) INDO/1 (intermediate neglect of differential overlap) method that is simple enough to allow for a saturation of the (cyclic) clusters. Convergence toward the bulk limit (INDO/1) charge density with respect to the size of the model cyclic cluster is shown for diamond, silicon, germanium, boron nitride, gallium phosphide, gallium arsenide, and gallium antimonide. Results show that, as soon as the initial cluster size reaches 5 to 6 nm, one can safely use the obtained density matrix as a good approximation to the bulk limit. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 253–261, 1999