Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

Ahuja, B.L.; Sharma, Sachil; Heda, N.L.; Tiwari, Shivani; Kumar, Kishor; Meena, B.S.; Bhatt, Samir

doi:10.1016/j.jpcs.2016.01.016

Cited by 15 publications

(2 citation statements)

References 47 publications

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“…The highest band gap value is in very good agreement with the room-temperature band gap values reported in the literature for single-crystal c-Y 2 O 3 . ,, The value of 5.80 eV is also in good agreement with the E g,opt values (5.68–5.88 eV) reported for monoclinic powders . Both values are, also, in good agreement with band gap values of yttria theoretically derived by using a DFT-based method. − As for h-Y 2 O 3 we are not aware of any experimental E g value reported in the literature for this polymorph, while E g values around 5.62 eV have been estimated by DFT-methods also for c-Y 2 O 3 . Although it is confirmed the usual scattering of experimental band gap values as a function of sample preparations and techniques of investigation, the literature data seem to confirm an appreciably higher band gap value for c-Y 2 O 3 with respect to the monoclinic polymorph as suggested in our semiempirical approach.…”

Section: Band Gap Estimation Of Y2o3 and Lu2o3 Polymorphs And Ternary...supporting

confidence: 86%

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

et al. 2022

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A further generalization to quaternary oxide systems of the modeling equation of optical band gap values, based on the semiempirical correlation between the differences in the electronegativity of oxygen and the average cationic electronegativity, proposed some years ago, has been carried out by expanding the approach recently employed for ternary mixed oxides. The choice of oxide polymorphs and their influence on the fitting procedure of an experimental data set is evidenced by a detailed discussion of the fitting process of the literature's experimental band gap data pertaining two quaternary oxide systems of the garnet family, namely, Y 3 (Al x Ga 1−x ) 5 O 12 (YAGG) and Lu 3 (Al x Ga 1−x ) 5 O 12 (LuAGG), playing an important role in several engineering applications. The two investigated systems, moreover, span a quite large range of band gap energy values (from ∼5.5 to ∼7.5 eV), as a function of the Al/Ga ratio, allowing a rigorous test of the proposed modeling equation. Based on the wide existing literature on the presence of excitonic effects in the investigated systems some empirical correlations between an optical gap and a band gap in the presence of excitonic effects are suggested, too, which could provide some rationale to overcome the discrepancies frequently encountered in comparing band gap values reported in the literature for the same materials. The results of this work confirm the ability of this semiempirical approach in providing good agreement between experimental and theoretical band gap values also for very complex systems, where more sophisticated density functional theory-based methods face some difficulties in predicting the correct values.

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Section: Band Gap Estimation Of Y2o3 and Lu2o3 Polymorphs And Ternary...supporting

confidence: 86%

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

et al. 2022

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“…It is understandable that present MP analysis is quite reliable because of inclusion of sufficient number of external diffuse basis sets for both the compounds. Our earlier MP analysis in similar type of rare-Earth oxides RE 2 O 3 (RE = Sm, Er and Yb) within effective core pseudopotential[34,35] and A 2 O 3 (A = Sc and Y)[36] was found to be quite successful.…”

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confidence: 98%

Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies

Meena¹,

Meena²,

Ahuja³

et al. 2023

Phys. Scr.

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Spin projected energy bands and density of states (DOS) have been deduced using full potential linearized augmented plane wave (FP-LAPW) with density functional theory (DFT) to analyze the electronic properties of EuO and Eu2O3. Whereas the Mulliken population (MP) and Compton profiles (CPs) for both the compounds have been computed using linear combination of atomic orbitals (LCAO) with pure and hybrid DFT (WC1LYP) schemes. The MP analysis indicates EuO to be more covalent than Eu2O3. Our first ever CP measurements for Eu2O3 (using 20 Ci 137Cs Compton spectrometer) indicate DFT with generalized gradient approximation and WC1LYP as successful prescriptions for predicting the electronic properties of such rare-Earth oxides. In addition, equally normalized experimental CPs of Eu2O3 are compared with other rare-Earth oxides RE2O3 (RE = Nd, Sm, Er and Yb) to decide an overall trend of localisation of f-electrons. A metallic behaviour of Eu2O3 is observed on the basis of real-space analysis of experimental, LCAO and free electron theory based CPs of Eu2O3.

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The Structural, Optical, and Magnetic Properties of in CuFe0.95M0.05O2 Delafossites (M=transition metal)

Peng

Wang

Hirata

et al. 2021

J Supercond Nov Magn

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Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

Cited by 15 publications

References 47 publications

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies

The Structural, Optical, and Magnetic Properties of in CuFe0.95M0.05O2 Delafossites (M=transition metal)

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Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

Cited by 15 publications

References 47 publications

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y3(AlxGa1–x)5O12 (YAGG) and Lu3(AlxGa1–x)5O12 (LuAGG). A Semiempirical Approach

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y3(AlxGa1–x)5O12 (YAGG) and Lu3(AlxGa1–x)5O12 (LuAGG). A Semiempirical Approach

Electronic properties of EuO and Eu2O3: FP-LAPW and LCAO computations and Compton spectroscopy strategies

The Structural, Optical, and Magnetic Properties of in CuFe0.95M0.05O2 Delafossites (M=transition metal)

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Product

Resources

About

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y₃(Al_xGa_1–x)₅O₁₂ (YAGG) and Lu₃(Al_xGa_1–x)₅O₁₂ (LuAGG). A Semiempirical Approach

Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies