First-principles study of the luminescence of Eu2+-doped phosphors

Yongchao Jia, Anna Miglio, Samuel Poncé, Masayoshi Mikami, and Xavier Gonze
Phys. Rev. B 96, 125132 – Published 19 September 2017; Erratum Phys. Rev. B 101, 089902 (2020)

Abstract

The luminescence of fifteen representative Eu2+-doped phosphors used for white-LED and scintillation applications is studied through a constrained density functional theory. Transition energies and Stokes shift are deduced from differences of total energies between the ground and excited states of the systems, in the absorption and emission geometries. The general applicability of such methodology is first assessed: for this representative set, the calculated absolute error with respect to experiment on absorption and emission energies is within 0.3 eV. This set of compounds covers a wide range of transition energies that extents from 1.7 to 3.5 eV. The information gained from the relaxed geometries and total energies is further used to evaluate the thermal barrier for the 4f5d crossover, the full width at half maximum of the emission spectrum and the temperature shift of the emission peak, using a one-dimensional configuration-coordinate model. The former results indicate that the 4f5d crossover cannot be the dominant mechanism for the thermal quenching behavior of Eu2+-doped phosphors and the latter results are compared to available experimental data and yield a 30% mean absolute relative error. Finally, a semiempirical model used previously for Ce3+-doped hosts is adapted to Eu2+-doped hosts and gives the absorption and emission energies within 0.9 eV of experiment, underperforming compared to the first-principles calculation.

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  • Received 26 May 2017
  • Revised 31 August 2017

DOI:https://doi.org/10.1103/PhysRevB.96.125132

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: First-principles study of the luminescence of Eu2+-doped phosphors [Phys. Rev. B 96, 125132 (2017)]

Yongchao Jia, Anna Miglio, Samuel Poncé, Masayoshi Mikami, and Xavier Gonze
Phys. Rev. B 101, 089902 (2020)

Authors & Affiliations

Yongchao Jia1,*, Anna Miglio1, Samuel Poncé2, Masayoshi Mikami3, and Xavier Gonze1

  • 1European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des étoiles 8, bte L07.03.01, B-1348 Louvain-la-Neuve, Belgium
  • 2Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, United Kingdom
  • 3Functional Materials Design Laboratory, Yokohama R&D Center, Mitsubishi Chemical Corporation, 1000, Kamoshida-cho Aoba-ku, Yokohama, 227-8502, Japan

  • *yongchao.jia@uclouvain.be

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Issue

Vol. 96, Iss. 12 — 15 September 2017

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