A First Principles Study on Charge Dependent Diffusion of Point Defects in Rutile TiO2

6533b856fe1ef96bd12b2fc6

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A First Principles Study on Charge Dependent Diffusion of Point Defects in Rutile TiO2

subject

General Energy Materials science Optics Condensed matter physics Rutile business.industry Charge (physics)Physical and Theoretical Chemistry Diffusion (business)business Crystallographic defect Surfaces Coatings and Films Electronic Optical and Magnetic Materials

description

A first principles theoretical study on the diffusion mechanism of Ti interstitials and O vacancies in rutile TiO2 is reported. We find that the diffusion depends strongly on the defect charge. Wea...

year	journal	country	edition	language
2010-11-02	The Journal of Physical Chemistry C

https://doi.org/10.1021/jp107986a

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