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Full-Text Articles in Physical Sciences and Mathematics
Optical Property And Electronic Band Structure Of A Piezoelectric Compound Ga3po7 Studied By The First-Principles Calculation, Zhenxiang Cheng, Xiaolin Wang
Optical Property And Electronic Band Structure Of A Piezoelectric Compound Ga3po7 Studied By The First-Principles Calculation, Zhenxiang Cheng, Xiaolin Wang
Australian Institute for Innovative Materials - Papers
The structure, electronic and optical properties of a piezoelectric material, Ga3PO7 were studied by first-principles calculations in the framework of density functional theory. The calculated structure is in agreement with the experimental data. Band structure reveals that Ga3PO7 has a band gap of 3.69 eV. Analysis of partial density of states and Mulliken charge population indicates existence of GaO5 and PO4 anion groups in Ga3PO7. Furthermore, its optical properties, including dielectric constant, absorption, reflectivity, refractive index, and electron loss were calculated and analysed, which show that Ga3 …
Electronic Texture Of The Thermoelectric Oxide Na0.75coo2, M -H Julien, C De Vaulx, H Mayaffre, C Berthier, M Horvatic, V Simonet, J Wooldridge, G Balakrishnan, M R. Lees, Dapeng Chen, C T. Lin, P Lejay
Electronic Texture Of The Thermoelectric Oxide Na0.75coo2, M -H Julien, C De Vaulx, H Mayaffre, C Berthier, M Horvatic, V Simonet, J Wooldridge, G Balakrishnan, M R. Lees, Dapeng Chen, C T. Lin, P Lejay
Australian Institute for Innovative Materials - Papers
From 59Co and 23Na NMR, we demonstrate the impact of the Na+ vacancy ordering on the cobalt electronic states in Na0.75CoO2: at long time scales, there is neither a disproportionation into 75 % Co3+ and 25 % Co4+ states, nor a mixed-valence metal with a uniform Co3.25+ state. Instead, the system adopts an intermediate configuration in which 30 % of the lattice sites form an ordered pattern of localized Co3+ states. Above 180 K, an anomalous mobility of specific Na+ sites is found to coexist with this electronic texture, suggesting that the formation of the latter may contribute to stabilizing …