Ab initio study of scintillating lanthanide oxyhalide host materials

G, Swetha and V, Kanchana and N, Yedukondalu and G, Vaitheeswaran (2015) Ab initio study of scintillating lanthanide oxyhalide host materials. Materials Research Express, 2 (10). ISSN 2053-1591

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We have investigated the structural, electronic, and optical properties of layered oxyhalides using plane wave pseudopotential and full-potential linearized augmented plane wave methods based on density functional theory. The structural properties calculated using local density approximation (LDA) are in reasonable agreement with the experiments compared to generalized gradient approximation (GGA) for these layered materials. We find these compounds to be wide band gap insulators with band gap ranging from 3.6 to 7.8 eV. The band gap decreases on moving from Cl to I, while it increases from the La to Lu series. The calculated refractive index show LaOCl and LaOBr to be optically isotropic in the lower energy regions in-spite of its anisotropic structure. From the present calculations, we predict bromides and iodides to be better scintillating host materials to exhibit Ce-activation among the studied compounds and especially lanthanum-based compounds are found to be more promising among the studied ones

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IITH Creators:
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Item Type: Article
Subjects: Physics
Divisions: Department of Physics
Depositing User: Library Staff
Date Deposited: 13 Oct 2015 04:24
Last Modified: 14 Aug 2017 11:08
URI: http://raiith.iith.ac.in/id/eprint/1975
Publisher URL: https://doi.org/10.1088/2053-1591/2/10/105901
OA policy: http://www.sherpa.ac.uk/romeo/issn/2053-1591/
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