Oxygen vacancies in KTiOPO4: Optical absorption from hybrid DFT

A. Bocchini, U. Gerstmann, and W. G. Schmidt
Phys. Rev. B 105, 205118 – Published 16 May 2022

Abstract

Density functional theory is used to calculate the optical absorption of oxygen vacancies in potassium titanyl phosphate (KTiOPO4, KTP) crystals. A modified hybrid functional is used for the description of the midgap defect states and the optical excitation energies. Oxygen vacancies in the +2 charge state lead to rather minor modification of the bulk KTP optical response, while the +1 and neutral charge states give rise to characteristic midgap optical absorption covering the whole near-infrared and visible spectrum. Its intensity is strongly polarization dependent and strongest for light polarized parallel to the z axis. The modification of the KTP optical absorption by oxygen vacancies predicted here corroborates the picture that the gray-track formation in KTP, i.e., its photochromic damage, is related to a successive charging of oxygen vacancies.

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  • Received 8 November 2021
  • Revised 25 April 2022
  • Accepted 26 April 2022

DOI:https://doi.org/10.1103/PhysRevB.105.205118

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. Bocchini*, U. Gerstmann, and W. G. Schmidt

  • Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, Paderborn 33098, Germany

  • *adrianab@mail.upb.de

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Issue

Vol. 105, Iss. 20 — 15 May 2022

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