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
Highlights
Polarons are physical objects of material science that are hard to capture from first-principles calculations
The structural and electronic properties of WO3 are very sensitive to its dopant concentration [12,13], which is directly connected with its propensity to form electronic polarons [13,14,15,16,17,18]
While the former case of oxygen vacancies has been intensively studied from microscopic simulations, the case of free-carrier charge trapping has seldom been explored [20,24] where it appeared that self-trapped electron polarons in WO3 could not be observed from density functional theory (DFT) calculations
Summary
Polarons are physical objects of material science that are hard to capture from first-principles calculations. The possibility to stabilize this W5+ state allows us to characterize its electronic and structural properties through real-space spin density, a density of states analysis, and a symmetry-adapted mode analysis of the atomic distortion of the crystal.
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