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Application of thin films method in the study of alkali–semiconductor interaction
Author(s) -
Batra Inder P.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440857
Subject(s) - pseudopotential , semiconductor , plane wave , thin film , alkali metal , computation , orthonormal basis , condensed matter physics , plane (geometry) , materials science , basis (linear algebra) , electronic structure , chemistry , physics , nanotechnology , quantum mechanics , mathematics , geometry , optoelectronics , algorithm
The computation of atomic structure from first principles is a challenging theoretical endeavor. The complexity grows substantially when dealing with films and surfaces, because one can no longer exploit the three‐dimensional periodicity. Here we expound upon the self‐consistent field pseudopotential slab method with local density approximation to study thin films and ordered overlayers on surfaces. Plane wave basis sets are used because they are free from linear dependency problems due to their orthonormal properties. The results are illustrated by investigating the atomic structure of metal overlayers on the Si(001)‐2 × 1 surface at initial coverages. Major emphasis is on alkali metals, but Al is included for comparative purposes. The nature of the interaction and the role of Peierls distortions in metal–semiconductor energetics are presented. © 1992 John Wiley & Sons, Inc.