Hubbard U calculations on optical properties of 3d transition metal oxide TiO2

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Hubbard U calculations on optical properties of 3d transition metal oxide TiO2

The optical properties of titanium dioxide (TiO2) in rutile, anatase and brookite phases were investigated via density functional theory (DFT) framework. The Hubbard U term in Ti 3d electrons of the TiO2 phases was introduced to observe the optical behavior with the effect of U parameter. The calcul...

書誌詳細
出版年:	Results in Physics
第一著者:	2-s2.0-84995801655
フォーマット:	論文
言語:	English
出版事項:	Elsevier B.V. 2016
オンライン･アクセス:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-84995801655&doi=10.1016%2fj.rinp.2016.11.006&partnerID=40&md5=a7ff6d5aee5f2999e3b198d4d9da3fae

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