Computational Analysis of Structural, Elastic, and Optoelectronic Properties of Silicon-Based XSiO3 (X = Sc and Y) Oxide Perovskite Compounds Employing the Density Functional Theory Approach
Wasi Ullah, Mudasser Husain, Nasir Rahman, Nourreddine Sfina, Muawya Elhadi, Rajwali Khan, Mohammad Sohail, Ahmed Azzouz‐Rached, Muhammad Uzair, Abid Ali Khan, Aurangzeb Khan
Topics & Concepts
WIEN2kMaterials scienceDensity functional theorySpintronicsPhononPerovskite (structure)Electronic band structureCondensed matter physicsBand gapStructural stabilityAnisotropyDeformation (meteorology)Ground stateBulk modulusOptoelectronicsCrystallographyComputational chemistryLocal-density approximationOpticsFerromagnetismComposite materialQuantum mechanicsPhysicsEngineeringChemistryStructural engineeringHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic ConductivityPerovskite Materials and Applications