Matches in UGent Biblio for { <https://biblio.ugent.be/publication/1856200#aggregation> ?p ?o. }
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- aggregation classification "A1".
- aggregation creator B173989.
- aggregation creator B173990.
- aggregation creator B173991.
- aggregation creator B173992.
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- aggregation date "2011".
- aggregation format "application/pdf".
- aggregation hasFormat 1856200.bibtex.
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- aggregation isPartOf urn:issn:1367-2630.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Science General".
- aggregation title "Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4".
- aggregation abstract "We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X = Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.8-3.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.4-5.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified Becke-Johnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. similar to 2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.".
- aggregation authorList BK426972.
- aggregation volume "13".
- aggregation aggregates 1856212.
- aggregation isDescribedBy 1856200.
- aggregation similarTo 063002.
- aggregation similarTo LU-1856200.