Open AccessEMPIRICALLY ADJUSTED ZONE-VARIATIONAL METHOD FOR BAND CALCULATIONS
Author(s) -
Xue Fang-Shi
Publication year - 1984
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.33.370
Subject(s) - variational method , energy (signal processing) , electronic band structure , feature (linguistics) , schrödinger equation , computer science , computational physics , mathematics , physics , mathematical optimization , condensed matter physics , quantum mechanics , linguistics , philosophy
An empirically adjusted zone-variational method for energy band calculations is presented in this paper. The potential outside the sphere is adjusted empirically to make the resulted energy band closer to experimental results. This method has been used to compute the energy bands of Si and Ge. The results agree with the experimental ones very well. In accordance with the special feature of using differen methods to solve the Schrodinger equation in different potential regions, a new computational model for alloy band is also suggested. By using the same adjusting parameters, the energy band of Si-Ge alloy is computed, which is superior to the OPW result. Thus it can be seen that the zone-variational method is an effective and prospective computational method in band theory and has considerable wide application.