Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK<sub>2</sub>X (X = Sb, Bi)
Kunpeng Yuan, Xiaoliang Zhang, Zheng Chang, Dawei Tang, Ming Hu
Abstract
A first principles-based machine learning potential is developed to model the phonon transport properties in full Heusler CsK 2 Sb and CsK 2 Bi taking account of all higher-order phonon interactions.
Topics & Concepts
AnharmonicityCondensed matter physicsMaterials scienceThermal conductivityPhononAntibonding molecular orbitalThermoelectric effectThermoelectric materialsLattice (music)ThermodynamicsPhysicsQuantum mechanicsElectronAcousticsAtomic orbitalComposite materialAdvanced Thermoelectric Materials and DevicesHeusler alloys: electronic and magnetic properties2D Materials and Applications