First-principles characterization of single-electron polaron in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>WO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Éric Bousquet, H. Hamdi, Pablo Aguado‐Puente, Ekhard K. H. Salje, Emilio Artacho, Philippe Ghosez
Abstract
Electronic transport properties in WO3 relate to polarons, which are hard to capture from first-principles simulations. The authors stabilize and characterize a self-trapped single polaron from density functional calculations with an hybrid functional confirming a 2D disk shape, which was deduced from experimental observations
Topics & Concepts
PolaronCharacterization (materials science)Hybrid functionalElectronDensity functional theoryPhysicsQuantum mechanicsOpticsTransition Metal Oxide NanomaterialsGas Sensing Nanomaterials and SensorsZnO doping and properties