Abstract

First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO·Al2O3, 12CaO·7Al2O3, CaO·Al2O3, CaO·2Al2O3, and CaO·6Al2O3, as well as CaO and alpha-, theta-, and kappa-Al2O3 are performed. We find that the conduction band in the complex oxides is formed from the oxygen antibonding p states and, although the band gap in Al2O3 is almost twice larger than in CaO, the s states of both cations. Such a hybrid nature of the conduction band leads to isotropic electron effective masses which are nearly the same for all compounds investigated. This insensitivity of the effective mass to variations in the composition and structure suggests that upon a proper degenerate doping, both amorphous and crystalline phases of the materials will possess mobile extra electrons.

Department(s)

Physics

Sponsor(s)

University of Missouri Research Board

Keywords and Phrases

Effective Mass; Electronic Band Structure; Structure

International Standard Serial Number (ISSN)

2469-9950

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2007 American Physical Society (APS), All rights reserved.

Included in

Physics Commons

Share

 
COinS