Structure and properties of electronic and hole centers in CsBr from theoretical calculations

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · Journal of Physics: Condensed Matter, 27(24):245501

DOI:https://doi.org/10.1088/0953-8984/27/24/245501· OSTI ID:1203867

Halliday, Matthew T.; Hess, Wayne P.; Shluger, Alexander L.

The electronic structure, geometry, diffusion barriers and optical properties of fundamental defects of CsBr are calculated using hybrid functional DFT and TD- DFT methods. The B3LYP functional with a modified exchange contribution has been used in an embedded cluster scheme to model the structure and spectroscopic properties of self-trapped triplet exciton, interstitial Br atoms and ions, self-trapped holes and Br vacancies. The calculated migration barriers and positions of maxima of optical absorption bands are in good agreement with experiment, justifying the obtained defect geometries. The o*-center triplet exciton luminescence energy is also accurately calculated.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1203867
• Report Number(s): PNNL-SA-108312; KC0301020
• Journal Information: Journal of Physics: Condensed Matter, 27(24):245501, Journal Name: Journal of Physics: Condensed Matter, 27(24):245501
• Country of Publication: United States
• Language: English