- 【Updated on May 12, 2025】 Integration of CiNii Dissertations and CiNii Books into CiNii Research
- Trial version of CiNii Research Automatic Translation feature is available on CiNii Labs
- Suspension and deletion of data provided by Nikkei BP
- Regarding the recording of “Research Data” and “Evidence Data”
Energy band structure of LaCuOCh (Ch=S, Se and Te) calculated by FLAPW method
Search this article
Description
Energy band diagrams of LaCuOCh (Ch=S, Se and Te) were calculated by afull-potential linearized augmented plain-wave method. The calculations based on localdensity approximation with/without an on-site Coulomb repulsion parameter wereattempted to examine the energy levels of La 4f states. The results of the calculationsshowed that the on-site correlation parameter is necessary to evaluate the energy levelsof La 4f states appropriately. The calculations for LaCuOCh with the on-site correlationparameter revealed that LaCuOS and LaCuOSe have almost the same energy bandstructure with a direct-allowed-type band gap, while LaCuOTe has significantlydifferent conduction band structure that exhibits an indirect-type band gap. Thisdifference in the electronic structure between LaCuOCh (Ch=S, Se and Te) is consistentwith the observed optical properties of these materials.
Journal
-
- Journal of Physics: Condensed Matter
-
Journal of Physics: Condensed Matter 16 5179-5186, 2004-07-02
IOP Publishing
