Perovskite-structure TlBO<sub>3</sub> (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation <i>via</i> a DFT scheme
Wakil Hasan, Adeeb Mahamud Hossain, Md. Rasheduzzaman, Md. Atikur Rahman, M. M. Hossain, K. Rashel Mohammad, Raihan Chowdhury, Khandaker Monower Hossain, M. Moazzam Hossen, Md. Zahid Hasan
Abstract
Here, we have employed the density functional theory on TlBO 3 (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.
Topics & Concepts
Materials scienceDebye modelVickers hardness testRefractive indexLattice constantThermal conductivityCondensed matter physicsDielectricOptical conductivityAnisotropyElectronic structureBand gapDuctility (Earth science)Composite materialOpticsOptoelectronicsDiffractionMicrostructurePhysicsCreepHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsFerroelectric and Piezoelectric Materials