Perovskite-structure TlBO₃ (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

Abstract

Here, we have employed the density functional theory on TlBO3 (B = Cr, Mn) to study the structural, mechanical, electronic, optical, and thermal properties for the first time. Spin polarization causes a metallic-to-semiconducting transition.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO3 (B = Ti & Fe) for high energy applications

“…Pressure can affect the mechanical properties of a material such as hardness, stability, and even the phase structure of the material, and thus can limit its possibilities to use in industrial applications. In addition, for an orthodontic system to be mechanically stable, under pressure, it must meet the following criteria 18,44 C̃ ii > 0; i = (1–6) C̃ 11 + C̃ 22 + C̃ 33 + 2 C̃ 12 + C̃ 13 + C̃ 23 > 0 C̃ 11 + C̃ 22 − 2 C̃ 12 > 0 C̃ 11 + C̃ 33 − 2 C̃ 13 > 0 C̃ 22 + C̃ 33 − 2 C̃ 23 > 0…”

“… 19 For the orthorhombic system, there are three shear anisotropic factors A 1 , A 2 , and A 3 (ref. 18 and 44 ) which are; Whereas, the A 1 is along the {1 0 0} plane within the directions of [011] and [010]. The A 2 is along the {0 1 0} plane within the [101] and [001] directions and within the [110] and [010] directions the A 3 is along the {0 0 1} plane.…”

“…For both YTiO 3 and YFeO 3 compounds the T m (melting temperature) is calculated using the following expression. 18,19,21,22,48…”

“…Several systems comprising oxides perovskites are being studied, and the results have been published in recent years using machine learning and DFT. 16,17 Wakil Hasan et al 18 recently reported indium-based oxides perovskites TlBO 3 (B = Cr, Mn) employing DFT within WIEN2K and have shown that lower values of thermal conductivity and high values of Debye temperature in the TlBO 3 (B = Cr, Mn) compounds may be applied as a promising material for thermoelectric and unfriendly environments. Furthermore, the ground-state physical properties of Pb(Mg 1/3 Nb 2/3 )O 3 compounds are predicted to be the most tolerant material for thermal barrier coating.…”