Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural, vibrational, and electronic properties

The structural, electronic, and vibrational properties of two leading representatives of the Zn-based spinel oxides class, normal ZnX2O4 (X = Al, Ga, In) and inverse Zn2MO4 (M = Si, Ge, Sn) crystals, were investigated. In particular, density functional theory (DFT) was combined with different exchan...

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書誌詳細
主要な著者: Oliveira, Marisa Carvalho de, Ribeiro, Renan Augusto Pontes, Silva, Elson Longo da, Delmonte, Maurício Roberto Bomio, Lazaro, Sérgio Ricardo de
フォーマット: article
言語:English
出版事項: Wiley
主題:
DFT
Electronic structure
Hybrid functional
Zn-based spinel oxides
オンライン･アクセス:https://repositorio.ufrn.br/handle/123456789/42173
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https://repositorio.ufrn.br/handle/123456789/42173

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