Effect of external pressure on the structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: An ab-initio calculation
S.S.A. Gillani, Riaz Ahmad, I. Zeba, Islah-u-din, M. Shakil, Muhammad Rizwan, Muhammad Rafique, Muhammad Sarfraz, Sharjeel Hassan
Topics & Concepts
CASTEPPseudopotentialDensity functional theoryBand gapMaterials scienceAb initioDirect and indirect band gapsElectronic band structureElectronic structureAb initio quantum chemistry methodsCondensed matter physicsRefractive indexLocal-density approximationMolecular physicsComputational chemistryChemistryOptoelectronicsPhysicsMoleculeOrganic chemistryPhotorefractive and Nonlinear OpticsSemiconductor materials and devicesNonlinear Optical Materials Research