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Effect of Mn doping on the electronic and optical properties of Dy2Ti2O7: a combined spectroscopic and theoretical study

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dc.contributor.authorUpadhyay, Rajnikant
dc.contributor.authorShukla, Manjari
dc.contributor.authorPandey, Rajan K
dc.contributor.authorUpadhyay, Chandan
dc.date.accessioned2025-01-28T09:38:06Z
dc.date.available2025-01-28T09:38:06Z
dc.date.issued2023
dc.description.abstractElectronic and optical studies on Dy2Ti2?Mn x O7 (x = 0.00, 0.05, 0.10, 0.15, & 0.20) have been presented through both, theoretical (density functional theory (DFT) calculations) and experimental (ultraviolet-visible absorption and photoluminescence emission spectroscopy) approaches. DFT calculations were employed considering the local density approximation (LDA) and LDA-1/2 for exchange-correlation interactions. Computed crystallographic parameters and energy band-gap using theoretical formulations are in good agreement with experimental results. The band-gap value obtained through the LDA-1/2 approach indicates insulated ground state of Dy2Ti2?xMn x O7 (x = 0.00, 0.05, 0.10, 0.15, 0.20) system. Experimentally obtained band gap value reduces from 3.82 eV to 2.45 eV with increase in positive chemical pressure as x increases from 0 to 0.20. Reduction in band gap value is attributed to the fact that there exists a lack of hybridization between the O-2p orbital and Ti-3d orbital, which is well correlated with the crystallographic data. Jahn-Teller effect is likely to be responsible for the presence of a mixed state of Mn (explained using x-ray photoelectron spectroscopy results), resulting in the intermediate Mn state between the valence band and the conduction band with immediate inclusion of Mn at Ti site in Dy2Ti2?x Mn x O7 system. � 2023 IOP Publishing Ltd.
dc.identifier.doihttps://doi.org/10.1088/1361-648X/acd4a1
dc.identifier.issn9538984
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/21841
dc.language.isoen
dc.publisherInstitute of Physics
dc.subjectdensity functional theory
dc.subjectelectronic structure
dc.subjectfrustrated systems
dc.subjectphotoluminescence
dc.subjectUV-visible
dc.titleEffect of Mn doping on the electronic and optical properties of Dy2Ti2O7: a combined spectroscopic and theoretical study
dc.typeArticle
dspace.entity.typePublication
journal.titleJournal of Physics Condensed Matter
journalvolume.identifier.volume35

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