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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 Ga_{3 …}