Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Thermoluminescence characteristics of BeO doped with Si, Mg, and Cr: Density functional theory calculations and One trap – One recombination center model simulations
Δημιουργός/Συγγραφέας:	Tsoutsoumanos, E. [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Avramopoulos, A. Laskaris, N. Konstantinidis, P.G. Travlou, E. Korakis, N. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Kitis, G. Polymeris, G.S. Karakasidis, T.
Ημερομηνία:	2025
Γλώσσα:	Αγγλικά
ISSN:	09214526
DOI:	10.1016/j.physb.2024.416700
Περίληψη:	The incorporation of first principles computational methods in Thermoluminescence (TL) enables the comprehensive investigation of the luminescent characteristics exhibited by solid materials. These calculations offer valuable insights into the electronic structures and thermal behavior, providing a deeper understanding of the underlying mechanisms. Density Functional Theory (DFT) is a powerful tool for predicting the electronic structure properties, as the Density of States (DOS) of materials. By theoretically depicting the electronic states arising from electron transitions, the present study focuses on the DFT study of undoped and of BeO with substitutional and doping, and the connection of TL emission caused by recombination of electrons in centers, as outlined in the One Trap – One Recombination (OTOR) center model. This approach offers essential details regarding the origins of electron traps, facilitating a deeper exploration of the intrinsic contribution of DFT in Stimulated Luminescence (SL) analysis.
Τίτλος πηγής δημοσίευσης:	Physica B: Condensed Matter
Τόμος/Κεφάλαιο:	697
Θεματική Κατηγορία:	[EL] Φασματοσκοπία[EN] Spectroscopy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	simulation OTOR DFT thermoluminescence beryllium oxide
Κάτοχος πνευματικών δικαιωμάτων:	© 2024 Elsevier B.V.
Όροι και προϋποθέσεις δικαιωμάτων:	All rights are reserved, including those for text and data mining, AI training, and similar technologies.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1016/j.physb.2024.416700
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο