A comprehensive DFT evaluation of catalytic and optoelectronic properties of BaTiO3 polymorphs
Arpon Chakraborty, M. N. H. Liton, M.S.I. Sarker, M. Mozibur Rahman, M. K. R. Khan
Topics & Concepts
Materials scienceBand gapDensity functional theoryOrthorhombic crystal systemTetragonal crystal systemHybrid functionalElectronic band structureDirect and indirect band gapsDensity of statesElectronic structureOptoelectronicsCondensed matter physicsCrystal structureCrystallographyComputational chemistryChemistryPhysicsElectronic and Structural Properties of OxidesAdvanced Photocatalysis TechniquesMultiferroics and related materials