Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study
Sara Rahman, Abid Hussain, Shahzadi Noreen, Nazia Bibi, Saira Arshad, Jalil Ur Rehman, Muhammad Bilal Tahir
Topics & Concepts
CASTEPDensity functional theoryBand gapDirect and indirect band gapsLocal-density approximationMaterials scienceElectronic structureElectronic band structurePerovskite (structure)Density of statesCondensed matter physicsOxideHybrid functionalChemistryComputational chemistryCrystallographyPhysicsOptoelectronicsMetallurgyThermal Expansion and Ionic ConductivityPerovskite Materials and ApplicationsMicrowave Dielectric Ceramics Synthesis