Computational study of the physical characteristics of Si-based oxide perovskites for energy generation using DFT
Amjad Ali Pasha, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Omar Alsalmi, Dilsora Abduvalieva, Khamael M. Abualnaja, Atef El Jery, Mouataz Adrdery
Abstract
SiMO 3 (M = Sn, Ge) silicon-based oxide perovskite compounds are studied using density functional theory (DFT) and Wien2k software to examine their structural, elastic, optical, and electronic properties.
Topics & Concepts
WIEN2kDensity functional theoryPerovskite (structure)Materials scienceOxideSiliconSoftwareEnergy (signal processing)Computational chemistryComputer scienceOptoelectronicsLocal-density approximationChemistryCrystallographyPhysicsMetallurgyProgramming languageQuantum mechanicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesSemiconductor materials and interfaces