Electronic structure calculations of defect states in Ti-doped LiF

Guerda Massillon-Jl; Conrad S.N. Johnston; Lorenzo Stella; Jorge Kohanoff

doi:10.1016/j.radmeas.2024.107114

Electronic structure calculations of defect states in Ti-doped LiF

Guerda Massillon-Jl^*, Conrad S.N. Johnston, Lorenzo Stella, Jorge Kohanoff

^*Corresponding author for this work

School of Mathematics and Physics

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Abstract

This work investigates, using density functional theory (DFT), the localization of electrons and holes produced by irradiation in LiF crystals doped with Ti. We show that the Ti can act either as an electron trap, when located at an interstitial position of the LiF lattice, or as a trap for holes by substituting a Li atom. We also observe that an excess electron is localized in a Ti p-state while a hole localizes in a Ti d-state. The localization of the hole in this state when the Ti substitutes a Li is supported by results reported in the literature where it was assumed that the Ti substitute is a hole trap. The defect energy levels obtained in this work agree quite well with those reported in experiments.

Original language	English
Article number	107114
Number of pages	5
Journal	Radiation Measurements
Volume	174
Early online date	08 Apr 2024
DOIs	https://doi.org/10.1016/j.radmeas.2024.107114
Publication status	Published - Jun 2024

Bibliographical note

Publisher Copyright:
© 2024 The Author(s)

Keywords

Electronic structure
Hybrid density functional theory
LiF:Mg,Ti
PBE0 functionals
Radiation dosimetry
Thermoluminescent material
Ti-defect in LiF

ASJC Scopus subject areas

Radiation
Instrumentation

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10.1016/j.radmeas.2024.107114Licence: CC BY

Electronic structure calculations of defect states in Ti-doped LiF
Copyright 2024 the authors. This is an open access article published under a Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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title = "Electronic structure calculations of defect states in Ti-doped LiF",

abstract = "This work investigates, using density functional theory (DFT), the localization of electrons and holes produced by irradiation in LiF crystals doped with Ti. We show that the Ti can act either as an electron trap, when located at an interstitial position of the LiF lattice, or as a trap for holes by substituting a Li atom. We also observe that an excess electron is localized in a Ti p-state while a hole localizes in a Ti d-state. The localization of the hole in this state when the Ti substitutes a Li is supported by results reported in the literature where it was assumed that the Ti substitute is a hole trap. The defect energy levels obtained in this work agree quite well with those reported in experiments.",

keywords = "Electronic structure, Hybrid density functional theory, LiF:Mg,Ti, PBE0 functionals, Radiation dosimetry, Thermoluminescent material, Ti-defect in LiF",

author = "Guerda Massillon-Jl and Johnston, {Conrad S.N.} and Lorenzo Stella and Jorge Kohanoff",

note = "Publisher Copyright: {\textcopyright} 2024 The Author(s)",

year = "2024",

month = jun,

doi = "10.1016/j.radmeas.2024.107114",

language = "English",

volume = "174",

journal = "Radiation Measurements",

issn = "1350-4487",

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TY - JOUR

T1 - Electronic structure calculations of defect states in Ti-doped LiF

AU - Massillon-Jl, Guerda

AU - Johnston, Conrad S.N.

AU - Stella, Lorenzo

AU - Kohanoff, Jorge

PY - 2024/6

Y1 - 2024/6

N2 - This work investigates, using density functional theory (DFT), the localization of electrons and holes produced by irradiation in LiF crystals doped with Ti. We show that the Ti can act either as an electron trap, when located at an interstitial position of the LiF lattice, or as a trap for holes by substituting a Li atom. We also observe that an excess electron is localized in a Ti p-state while a hole localizes in a Ti d-state. The localization of the hole in this state when the Ti substitutes a Li is supported by results reported in the literature where it was assumed that the Ti substitute is a hole trap. The defect energy levels obtained in this work agree quite well with those reported in experiments.

AB - This work investigates, using density functional theory (DFT), the localization of electrons and holes produced by irradiation in LiF crystals doped with Ti. We show that the Ti can act either as an electron trap, when located at an interstitial position of the LiF lattice, or as a trap for holes by substituting a Li atom. We also observe that an excess electron is localized in a Ti p-state while a hole localizes in a Ti d-state. The localization of the hole in this state when the Ti substitutes a Li is supported by results reported in the literature where it was assumed that the Ti substitute is a hole trap. The defect energy levels obtained in this work agree quite well with those reported in experiments.

KW - Electronic structure

KW - Hybrid density functional theory

KW - LiF:Mg,Ti

KW - PBE0 functionals

KW - Radiation dosimetry

KW - Thermoluminescent material

KW - Ti-defect in LiF

U2 - 10.1016/j.radmeas.2024.107114

DO - 10.1016/j.radmeas.2024.107114

M3 - Article

AN - SCOPUS:85189616501

SN - 1350-4487

VL - 174

JO - Radiation Measurements

JF - Radiation Measurements

M1 - 107114

ER -

Electronic structure calculations of defect states in Ti-doped LiF

Abstract

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Keywords

ASJC Scopus subject areas

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