First-principles prediction of infrared phonon and dielectric function in biaxial hyperbolic van der Waals crystal α-MoO<sub>3</sub>
Zhen Tong, Traian Dumitrică, Thomas Frauenheim
Abstract
In this work, we predict all the infrared phonon modes and dielectric properties of α-MoO 3 without using any fitting or assumed parameters from first-principles, which bridges the scientific gap for understanding the unreported infrared phonon modes for α-MoO 3 .
Topics & Concepts
Phononvan der Waals forceInfraredDielectricCrystal (programming language)Condensed matter physicsDielectric functionMaterials scienceWork (physics)Function (biology)PhysicsOpticsThermodynamicsQuantum mechanicsMoleculeOptoelectronicsComputer scienceBiologyEvolutionary biologyProgramming languageTransition Metal Oxide NanomaterialsGas Sensing Nanomaterials and SensorsLuminescence Properties of Advanced Materials