Electronic and electrocatalytic properties of PbTiO<sub>3</sub>: unveiling the effect of strain and oxygen vacancy
Loubna Bendaoudi, Tarik Ouahrani, Ayoub Daouli, Benali Rerbal, Reda M. Boufatah, Ángel Morales‐García, R. Franco, Zeyneb Bedrane, Michaël Badawi, Daniel Errandonea
Abstract
First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO 3 oxide.
Topics & Concepts
Density functional theoryStrain (injury)Vacancy defectMaterials scienceOxideElectronic structureOxygenCondensed matter physicsChemical physicsComputational chemistryChemistryPhysicsMetallurgyOrganic chemistryInternal medicineMedicineElectronic and Structural Properties of OxidesFerroelectric and Piezoelectric MaterialsMultiferroics and related materials