Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT
Waqas Zulfiqar, Syed Muhammad Alay-e-Abbas, Ghulam Abbas, A. Laref, J. Andreas Larsson, Ali Shaukat
Abstract
Combining the SCAN and mBJ-LDA meta-GGA functionals of DFT facilitates accurate and efficient computation of physical properties of photocatalysts which is either comparable or better than computationally expansive hybrid functionals or <italic>GW</italic> methods.
Topics & Concepts
Materials scienceExpansiveDensity functional theoryComputationPhotocatalysisHybrid functionalChemical physicsComputational chemistryComputer scienceAlgorithmPhysicsCatalysisChemistryCompressive strengthBiochemistryComposite materialPerovskite Materials and ApplicationsAdvanced Photocatalysis Techniques2D Materials and Applications