A model for self-consistent cluster calculations of the electronic structure of doped semiconductors by means of the SCF Xα scattered wave method

✍ Scribed by B. Cartling; B. Roos; U. Wahlgren

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 451 KB
• Volume: 21
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)80161-7

✦ Synopsis

It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the potential was spherically averaged around tetrahedral interstitia1 positions. It is also shown that such a model is appropriate fo? the description of a substituted impurity. Promising agreement with experimental observations turns out to be obttined aheady with such a small cluster as of five atoms. Results are reported for pure silicon and silicon with sulphur and iron impurities.