Photoelectron energy-loss functions of SrTiO3, BaTiO3, and TiO2: Theory and experiment

Arai, Masao, Yoshikawa, Hideki, Fukushima, Sei, Kohiki, Shigemi, Oku, Masaoki, Waseda, Yoshio

doi:10.1103/physrevb.65.085101

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Photoelectron energy-loss functions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SrTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math>Theory and experiment

Published: 2002-02-04

Resource Type: journal article

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DOI

10.1103/physrevb.65.085101

Publisher: Published by the American Physical Society through the American Institute of Physics

Description

We compare experimental O 1s electron energy-loss structures below 30 eV of single crystalline SrTiO3 ,BaTiO3, and TiO2 with their theoretical electron energy-loss functions. The photoelectron energy-loss structuresof in situ fractured surface in ultrahigh vacuum can be approximated by a sum of four components forSrTiO3 and BaTiO3, and of three components for TiO2. Electronic structures were calculated from first principlesusing the full-potential linearized augmented plane-wave method in the local-density approximation. Themomentum matrix elements between Bloch functions were evaluated to determine the electron energy-lossfunctions. The theoretical electron energy-loss functions agree well with experimental spectra except a structureat around 20 eV of SrTiO3 and that at around 18 eV of BaTiO3. The difference of high binding energypeaks is explained from the positions of semicore states.

Journal

Physical review. Third series. B, Condensed matter and materials physics

Physical review. Third series. B, Condensed matter and materials physics 65 (8), 085101-1-085101-6, 2002-02-04

Published by the American Physical Society through the American Institute of Physics

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