2017
DOI: 10.1142/s1793292017500977
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Study of the Non-Linearity on TiO2(0 0 1) Surface with Oxygen Defects: A First-Principles Study

Abstract: First-principles plane-wave pseudopotential calculations were performed to study the energetics and electronic structures of oxygen defects on rutile TiO2(0 0 1). The influence of the material thickness on non-linearity (NL) was studied. With the increase in the thickness, the NL became stronger. Calculating the site-projected density of states by applying an external electric field showed that the NL of the bulk is due to the exchange of electrons between O 2p orbitals and Ti 3d orbitals. Finally, the influen… Show more

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