Structural, Mechanical and Optoelectronic Properties 
of Y2M2O7 (M = Ti, V and Nb) Pyrochlores: A First 
Principles Study

Ullah, Naseer; Ali, Zahid; Khan, Imad; Rehman, Gul; Ahmad, Iftikhar

doi:10.1007/s11664-017-5450-8

Cited by 5 publications

(3 citation statements)

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“…Here, we provide the existing literature related to the experimental and theoretical calculations on the elastic properties of Y2Ti2O7 compound. The calculated elastic and bulk modulus of Y2Ti2O7 by different groups are found to be ~ 229 and 183.5 GPa [8]; 447 and 229 GPa [10]; 198.9 and 134.9 GPa [13]; 280 and 181 GPa [14], 309.5 and 208.5 GPa [15] respectively. Danielson et al [16] predicted that the elastic modulus decreases from 263 to 198 GPa with He interstitial defects, although elastic constants did not vary significantly.…”

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confidence: 92%

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Structural, optical and mechanical properties of Y2Ti2O7 single crystal

et al. 2020

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We report on the growth of Y2Ti2O7 single crystals by optical floating zone technique. Xray diffraction and Raman spectroscopy studies confirm the structural quality of the crystal. The UV-Vis optical studies reveal that the grown crystals have a high optical transparency with an optical band gap of 3.44 eV. The hardness of Y2Ti2O7 single crystal is measured for the first time using nanoindentation. The measured hardness, indentation and bulk modulus are found to be 16.40.4, 321.1±6.9 and 243.3±5.2 GPa respectively, which are higher than its polycrystalline counterpart and its constituent metal oxides, Y2O3 and TiO2.

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“…Mechanical properties of Y2Ti2O7 single crystal as compared with Y2O3, TiO2, and Y2Ti2O7 polycrystalline ceramics a Nanoindentation, b Vickers hardness, c Resonance method, d High pressure X-ray diffraction, e Resonance ultrasound spectroscopy and f A discrete value in this range is calculated by different theory groups[8,10,[13][14][15][16] …”

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Structural, optical and mechanical properties of Y2Ti2O7 single crystal

et al. 2020

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“…Augilar et al [23] reported that the efficiency of solar cells can be enhanced by using a mixture of Tm 2 Ti 2 O 7 and TiO 2 for the photoelectrode while studying Tm 2 Ti 2 O 7 for the dye-sensitized solar cells. N. Ullah et al [24] reported that Y 2 M 2 O 7 (M = Ti, V and Nb) pyrochlores are semiconducting compounds with excellent optical properties while studying their optical and electronic properties. Magnetic properties of platinum base pyrochlore oxides are also reported in the literature [25,26].…”

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First-Principles Calculations to Investigate Structural, Electronic, Optical and Magnetic Properties of Pyrochlore Oxides Eu2Tm2O7 (Tm = Hf, Sn, Zr) for Energy Applications

et al. 2023

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Three newly designed pyrochlore oxides, Eu2Tm2O7 (Tm = Hf, Sn, Zr), are analyzed for their magnetic, optical and electronic properties using ab-initio calculations within the context of density functional theory (DFT). We can refer these compounds as direct bandgap materials because there is a very slight difference between the height of bands at the Γ- and M-point. It is observed that bandgap engineering can be performed by replacing Hf with Sn and Zr. It is observed from total density of states (TDOS) plots that shape and height of curves is not the same in spin up and spin down channels, showing significant magnetic moment in these compounds. It is evident from magnetic properties that a major portion of total magnetic moment (mtot) comes from Eu-atoms. In all compounds, the magnetic moment of O, Hf, Sn and Zr atoms is negative, whereas the magnetic moment of Eu-atoms is positive, showing their antiparallel arrangement. In both spin channels, significant absorption of the incoming photons is also shown by these compounds in the ultraviolet (UV) region. We can conclude on the basis of Rω that these compounds can be utilized in applications such as anti-reflecting coatings. These compounds are potential candidates for photovoltaic applications, such as solar cells, due to efficient absorption of incoming photons in visible and UV regions.

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