Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach. (May 2018)

• Record Type: Journal Article
• Authors: Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep, ; Rai, D.P.; Khenata, R.
• Is Part Of: Journal of physics and chemistry of solids. Volume 116(2018)
• Page Start: 386
• Page End: 392
• Publication Date: 2018-05
• Subjects: Electronic band gap -- Optical spectrum -- Thermal property -- ThGeO4; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2017.10.025
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4 ), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0–700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully. Highlights: Interesting physical properties of ThGeO4 were investigated. ThGeO4 is a wide band gap semiconductor. Electronic and optical constants indicate possible use as anti-reflective coating. Optical and thermodynamic properties of ThGeO4 studied for the first time.