Probing the structural, electronic, mechanical strength and optical properties of tantalum-based oxide perovskites ATaO3 (A = Rb, Fr) for optoelectronic applications: First-principles investigations
Muhammad Iqbal Hussain, R.M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, G. Murtaza, Muhammad Imran
Topics & Concepts
WIEN2kDensity functional theoryMaterials scienceAtomic orbitalTantalumPlane waveSemiconductorOptoelectronicsCondensed matter physicsComputational chemistryOpticsLocal-density approximationChemistryPhysicsQuantum mechanicsElectronMetallurgyPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity