Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Ba)
Syed Zuhair Abbas Shah, Dildar Hussain, Zeesham Abbas, Shanawer Niaz, Amna Parveen, James Sifuna, Shabbir Muhammad, Aijaz Rasool Chaudhry
Topics & Concepts
Thermoelectric effectMaterials scienceDensity functional theoryBand gapSeebeck coefficientPerovskite (structure)OptoelectronicsWIEN2kCondensed matter physicsCrystallographyChemistryComputational chemistryThermal conductivityThermodynamicsComposite materialLocal-density approximationPhysicsAdvanced Thermoelectric Materials and DevicesPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic properties