Understanding the second and third order nonlinear optical responses of M@b<sub>66/64</sub>Al<sub>12</sub>N<sub>12</sub>: a comprehensive DFT and TD-DFT study
Meriem Zaidi, Douniazed Hannachi, Nahla Chaoui, Henry Chermette
Abstract
First DFT/TD-DFT computational study of the second and third order nonlinear optical responses of M@b 66/64 Al 12 N 12 (M = 3d metal). Resonance energy and oscillator strength bolster the dynamic first hyperpolarizability of the nanoparticles.
Topics & Concepts
HyperpolarizabilityChemistryOscillator strengthOrder (exchange)Nonlinear systemNonlinear opticalResonance (particle physics)Third orderAtomic physicsMolecular physicsQuantum mechanicsSpectral linePhysicsFinanceEconomicsPhilosophyTheologyNonlinear Optical Materials ResearchBoron and Carbon Nanomaterials ResearchNonlinear Optical Materials Studies