Structural and Electronic Properties of Various Useful Metal Oxides

Sayyed, Saima G.; Shaikh, Annis A.; Bhujbal, Pankaj K.; Shaikh, Arif V.; Pathan, Habib M.; Jha, Prafulla K.

doi:10.1007/978-3-030-68462-4_3

Cited by 1 publication

(1 citation statement)

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“…Metal oxides continue to remain a subject of extensive research due to their particular electronic and structural properties, making them highly versatile for a wide range of applications 1–3 . This class of materials exhibits a wide range of characteristics and functionalities driven by the diverse oxidation states of metal cations and their oxygen coordination environments.…”

Section: Introductionmentioning

confidence: 99%

A systematic DFT study of structure and electronic properties of titanium dioxide

Marzouk,

Papavasileiou,

Peristeras

et al. 2024

J Comput Chem

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DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and energetic parameters calculated with the available experimental data is made in order to find the adequate functional for an accurate description of the TiO2 bulk and surface of both anatase and rutile structures. In the absence of experimental data on the surface energy, the theoretical predictions obtained using the high‐accuracy HSE06 functional were used as a reference to compare against the surface energy values calculated with the other DFT functionals. A clear improvement in the electronic description of both anatase and rutile was observed by introducing the Hubbard U correction term to PBE, PW91, and OptPBE functionals. The OptPBE‐U4 functional was found to offer a good compromise between accurately describing the structural and electronic properties of titania.

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Section: Introductionmentioning

confidence: 99%