DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti<sub>3</sub>AC<sub>2</sub> (A = P, As, Cd) for coating applications
R.M. Arif Khalil, Muhammad Iqbal Hussain, Nadia Luqman, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Saeed Akhtar, Rana Farhat Mehmood
Abstract
, dielectric complex function, refractive index, extinction coefficient, absorption coefficient, loss function, conductivity and reflectivity, have also been investigated. These dynamically stable antiferromagnetic materials might have potential applications in advanced electronic and magnetic devices. Their high strength and significant hardness make these materials potential candidates as hard coatings.
Topics & Concepts
Materials scienceCondensed matter physicsRefractive indexDensity functional theoryFracture toughnessDirect and indirect band gapsAnisotropyPoisson's ratioBand gapComposite materialComputational chemistryChemistryOptoelectronicsOpticsPoisson distributionMathematicsPhysicsStatisticsMXene and MAX Phase MaterialsInorganic Chemistry and Materials2D Materials and Applications