8 August 2003 Theoretical study of structural and optical properties of F-centers in tetragonal BaTiO3
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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 (Va0) and the F-center situated in the Ti-O-Ti chains within the x-y plane (Vb0). Both cases are considered in our study. The obtained results point out that the crystal structure containing Va0 center is energetically more stable than that of the Vb0) 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 3dz2 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 Va0 center as well as 3.07 and 4.27 eV for the Vb0 center.
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Henry Pinto, Simon Elliott, 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); doi: 10.1117/12.515781; https://doi.org/10.1117/12.515781
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