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

Muhammad Iqbal Hussain; R M Arif Khalil; Fayyaz Hussain; Anwar Manzoor Rana; Muhammad Imran

doi:10.1016/j.jmgm.2020.107621

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

J Mol Graph Model. 2020 Sep:99:107621. doi: 10.1016/j.jmgm.2020.107621. Epub 2020 Apr 20.

Authors

Muhammad Iqbal Hussain¹, R M Arif Khalil², Fayyaz Hussain³, Anwar Manzoor Rana⁴, Muhammad Imran⁵

Affiliations

¹ Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University Multan, 60800, Pakistan; Department of Physics, University of Education, Lahore, 54000, Pakistan.
² Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University Multan, 60800, Pakistan. Electronic address: muhammadarif@bzu.edu.pk.
³ Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University Multan, 60800, Pakistan. Electronic address: fayyazhussain248@yahoo.com.
⁴ Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University Multan, 60800, Pakistan.
⁵ Department of Physics, Govt. College University, Faisalabad, 38000, Pakistan.

PMID: 32339899
DOI: 10.1016/j.jmgm.2020.107621

Abstract

The mechanical, magnetic and thermoelectric properties of spin polarized XGaO₃ (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 ScGaO₃, ↑1.05 eV and ↓1.70 eV for TiGaO₃, ↑1.13 eV and ↓2.19 eV for AgGaO₃. Thus, all compounds are semiconductor in nature. The analysis of spin polarized total and partial density of states unveil that ScGaO₃ is non-magnetic material, whereas, TiGaO₃ and AgGaO₃ are characterized by strong exchange splitting of 3d (Ti) and 4d (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.

Keywords: Hubbard parameter; Magnetic moment; Mechanical; Spin polarized; Thermoelectric.

MeSH terms

Calcium Compounds
Magnetic Phenomena
Oxides
Silver*
Titanium*

Substances

Calcium Compounds
Oxides
perovskite
Silver
Titanium