Theoretical study of structural and optical properties of F-centers in tetragonal BaTiO3

Henry Pinto; Simon Elliott; Arvids Stashans

doi:10.1117/12.515781

8 August 2003 Theoretical study of structural and optical properties of F-centers in tetragonal BaTiO₃

Henry Pinto, Simon Elliott, Arvids Stashans

Proceedings Volume 5122, Advanced Organic and Inorganic Optical Materials; (2003) https://doi.org/10.1117/12.515781
Event: 2003 Chapter books, 2003, Bellingham, WA, United States

Abstract

Using the density functional theory (DFT) within the local density approximation (LDA) and a method based on the Hartree-Fock (HF) approximation, we study the structural, electronic and optical properties of F-centers (two electrons in an oxygen-vacancy) in the tetragonal lattice of the perovskite-type BaTiO₃ crystal. In this structure the F-center has two non-equivalent positions due to the two different O atoms; namely, the F-center situated in the Ti-O-Ti chains along the [001] polarization axes (V_a⁰) and the F-center situated in the Ti-O-Ti chains within the x-y plane (V_b⁰). Both cases are considered in our study. The obtained results point out that the crystal structure containing V_a⁰ center is energetically more stable than that of the V_b⁰) center. The two electrons of the F-center are found to be localized on the two adjacent Ti ions and their ground state is composed mainly of Ti 3d_z² atomic orbital. Besides, we have computed the allowed optical transitions for the F-center using the so-called ΔSCF method. As a result the obtained absorption energies are found to be equal to 1.47 eV for the V_a⁰ center as well as 3.07 and 4.27 eV for the V_b⁰ center.

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Henry Pinto, Simon Elliott, and Arvids Stashans "Theoretical study of structural and optical properties of F-centers in tetragonal BaTiO₃", Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); https://doi.org/10.1117/12.515781

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