QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL

QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL

Spatial and electronic structures of a unit cell of yttrium-aluminum garnet have been studied. Quantum-mechanical model have been presented. Semi-empirical methods PM6 and PM7 have been used for geometry optimization of the crystal unit cell. Band structure has been calculated within density functio...

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Bibliographic Details
Main Authors: I. I. Vrubel, R. G. Polozkov, I. A. Shelykh
Format: Article
Language:English
Published: Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University) 2016-05-01
Series:Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki
Subjects:
yttrium-aluminum garnet
scintillation crystal
geometry optimization
density functional theory
band structure
Online Access:http://ntv.ifmo.ru/file/article/15497.pdf

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http://ntv.ifmo.ru/file/article/15497.pdf

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