An ab-initio study to investigate the structural, mechanical, electrical, optical and thermal properties of the AZrO3 (A= Mg, Ca, Sr, Ba, Sn, Cu) compounds
Md. Atikur Rahman, Wakil Hasan, Rukaia Khatun, Md. Zahid Hasan, Md. Hafijur Rahman, Sushmita Sarker, Mahbub Hasan, Jannatul Ferdous Lubna
Topics & Concepts
Materials scienceAb initioCrystalliteElastic modulusDensity functional theoryBulk modulusThermal expansionAbsorption (acoustics)ThermodynamicsCondensed matter physicsComposite materialComputational chemistryMetallurgyPhysicsChemistryQuantum mechanicsPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityHigh-Temperature Coating Behaviors