Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices.

The mechanical, magnetic and thermoelectric properties of spin polarized XGaO 3 (X = Sc, Ti, Ag) perovskite oxides in cubic phase have been investigated using LDA + U functional through ab -initio study based on density functional theory (DFT) in the framework of WIEN2K simulation code. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) technique along with PBE-GGA functional have been used to optimize the systems and determining exchange-correlation potential. However, in order to address on-site self-interactions error and overcome limitations of PBE-GGA functional, LDA + U has been employed because Hubbard parameter 'U' is found an appropriate remedy to consider on-site self-interactions, and to calculate improved electronic energy band gap. All spin polarized band structures reveal indirect band gap with different energies E g (eV) such as ↑ ↓ 0.98 eV for ScGaO 3 , ↑ 1.05 eV and ↓ 1.70 eV for TiGaO 3 , ↑ 1.13 eV and ↓ 2.19 eV for AgGaO 3. Thus, all compounds are semiconductor in nature. The analysis of spin polarized total and partial density of states unveil that ScGaO 3 is non-magnetic material, whereas, TiGaO 3 and AgGaO 3 are characterized by strong exchange splitting of 3 d (Ti) and 4 d (Ag) states with significant spin magnetic moments, i.e., 1.0002 μ B and −2.0002 μ B , respectively. The elastic constants, i.e., Bulk, Young and Shear moduli, Poisson's coefficient, Anisotropy factor, Pugh's ratio, Cauchy pressure and melting temperature are calculated through Viogt-Reuss-Hill approximation. The thermoelectric response of the considered perovskites has been determined through semi-classical Boltzmann transport theory in the framework of BoltzTraP simulation code. Basic understandings of the mechanical, magnetic and thermoelectric properties of these compounds are studied for the first time in this manuscript. Image 1 • LDA + U functional better estimates band gap energy by considering on-site columbic interactions. • The studied compounds belong to semiconductor category. • TiGaO 3 and AgGaO 3 exhibit ductile nature, while, ScGaO 3 is brittle material. • ScGaO 3 is non-magnetic, whereas, TiGaO 3 and AgGaO 3 have significant spin magnetic moments. • The thermoelectric characters are elucidated as function of temperature. [ABSTRACT FROM AUTHOR]