Abstract
Superconducting domain boundaries were found in WO3-x and doped WO3. The charge carriers in WO3-type materials were identified by Schirmer and Salje as bipolarons. Several previous attempts to determine the electronic properties of polarons in WO3 failed until Bousque et al. (2020) reported a full first principle calculation of free polarons in WO3. They confirmed the model of Schirmer and Salje that each single polaron is centred around one tungsten position with surplus charges smeared over the adjacent eight tungsten positions. Small additional charges are distributed further apart. Further calculations to clarify the coupling mechanism between polaron to form bipolarons are not yet available. These calculations would help to identify the carrier distribution in Magneli clusters, which were shown recently to contain high carrier concentrations and may indicate totally localized superconductivity in non-percolating clusters.
Highlights
Introduction and Some Historic BackgroundThe discovery of polaronic states in WO3-x is related to Alex Muller
I was introduced to him by my mathematics professor Heesch in Hannover, who solved the essentials of the four-colour problem but was discouraged to publish his work on magnetic space groups by Fritz Laves and Raman because it would serve no good purpose’
I was just starting a PhD and struggled to promote the message that perovskite structures would be a good example of structural instabilities without compromising the macroscopic and chemical integrity of the material
Summary
The discovery of polaronic states in WO3-x is related to Alex Muller. I wanted to extend the research of structural phase transitions to include electronic effects and guessed that tungsten would be a good B atom in the perovskite structure for this purpose. The first principle calculations by Bousquet et al [21] demonstrated how hard it is to capture polarons as physical objects of material science from first-principles calculations.
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