Abstract
Energy band diagrams of LaCuOCh(Ch = S,Se and Te) were calculated by a full-potential linearized augmented plane-wave method.The calculations, based on the local density approximation with/without an on-siteCoulomb repulsion parameter, were to examine the energy levels of La 4f states. Theresults of the calculations showed that the on-site correlation parameter is necessary forevaluating the energy levels of La 4f states appropriately. The calculations for LaCuOChwith the on-site correlation parameter revealed that LaCuOS and LaCuOSe havealmost the same energy band structure with a direct allowed-type band gap, whileLaCuOTe has significantly different conduction band structure that exhibits anindirect-type band gap. This difference in electronic structure between LaCuOCh(Ch = S,Se and Te) is consistent with the observed optical properties of these materials.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
