Phys. Rev. Materials 1, 034401 (2017) - Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

Michael Friedrich, W. G. Schmidt, Arno Schindlmayr, and Simone Sanna

Phys. Rev. Materials 1, 034401 – Published 1 August 2017; Erratum Phys. Rev. Materials 2, 019902 (2018)

Abstract

The optical properties of pristine and titanium-doped ${LiNbO}_{3}$ are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity.

Received 8 May 2017

DOI:https://doi.org/10.1103/PhysRevMaterials.1.034401

©2017 American Physical Society

Physics Subject Headings (PhySH)

Birefringence Dopants Point defects Refraction

Density functional theory Time-dependent DFT

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]

Michael Friedrich, W. G. Schmidt, Arno Schindlmayr, and Simone Sanna

Phys. Rev. Materials 2, 019902 (2018)

Authors & Affiliations

Michael Friedrich^*, W. G. Schmidt, and Arno Schindlmayr

Department Physik, Universität Paderborn, 33095 Paderborn, Germany

Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen, Germany

^*michael.friedrich@uni-paderborn.de

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Issue

Vol. 1, Iss. 3 — August 2017

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