First-principles characterization of single-electron polaron in 
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Bousquet, Éric; Hamdi, H.; Aguado‐Puente, Pablo; Salje, Ekhard K. H.; Artacho, Emilio; Ghosez, Philippe

doi:10.1103/physrevresearch.2.012052

Cited by 20 publications

(25 citation statements)

References 42 publications

(67 reference statements)

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“…The possibility to stabilize this W 5+ state allows us to characterize its electronic and structural properties through real space spin density, density of states analysis and the symmetry adapted mode analysis of the atomic distortion of the crystal. 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. This makes WO3 a paradigmatic system to study polarons.…”

Section: Resultsmentioning

confidence: 99%

“…This makes WO3 a paradigmatic system to study polarons. Bousquet et al [21] succeeded in calculating the energy and charge distribution of a single self-trapped polaron in WO3 from density functional theory. Their calculations show that the This tetragonal phase is shown in Figure 1 and is piezoelectric.…”

Section: Resultsmentioning

confidence: 99%

“…This makes WO 3 a paradigmatic system to study polarons. Bousquet et al [21] succeeded in calculating the energy and charge distribution of a single self-trapped polaron in WO 3 from density functional theory. Their calculations show that the single polaron is at a slightly higher energy than the fully delocalized solution, in agreement with the experiments where a single polaron is an excited state of WO 3 , as shown in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

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Polaronic States and Superconductivity in WO3-x

Salje

2020

Condensed Matter

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…This makes WO 3 a paradigmatic system to study polarons. Bousquet et al [21] succeeded in calculating the energy and charge distribution of a single self-trapped polaron in WO 3 from density functional theory. Their calculations show that the single polaron is at a slightly higher energy than the fully delocalized solution, in agreement with the experiments where a single polaron is an excited state of WO 3 , as shown in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

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Polaronic States and Superconductivity in WO3-x

Salje

2020

Condensed Matter

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“…The remarkably high reported T c of 80 K in this system was attributed to W 5+ -W 5+ bipolarons, which were identified using electron paramagnetic resonance. A recent density functional study of self-trapped polarons in WO 3 succeeded in capturing a polaronic state, with substantial lattice distortions, in the simulations [94], although the polaron was at higher energy than the delocalized electron. The role of electron localization and its coupling to the lattice is clearly an important area for future study [71].…”

Section: B Discussion Of Bulk Superconductivity Resultsmentioning

confidence: 99%

Theoretical investigation of twin boundaries in WO3 : Structure, properties, and implications for superconductivity

Mascello

Spaldin

Narayan

et al. 2020

Phys. Rev. Research

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We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO 3. WO 3 has a rich structural phase diagram, with the stability and properties of the various structural phases strongly affected both by temperature and by electron doping. The existence of superconductivity is of particular interest, with the underlying mechanism as of now not well understood. In addition, reports of enhanced superconductivity at structural domain walls are particularly intriguing. Focusing specifically on the orthorhombic β phase, we calculate the structure and properties of the domain walls both with and without electron doping. We use two theoretical approaches: Landau-Ginzburg theory, with free energies constructed from symmetry considerations and parameters extracted from our first-principles density functional calculations, and direct calculation using large-scale, GPU-enabled density functional theory. We find that the structure of the β-phase domain walls resembles that of the bulk tetragonal α 1 phase, and that the electronic charge tends to accumulate at the walls. Motivated by this finding, we perform ab initio computations of electronphonon coupling in the bulk α 1 structure and extract the superconducting critical temperatures, T c , within Bardeen-Cooper-Schrieffer theory. Our results provide insight into the experimentally observed unusual trend of decreasing T c with increasing electronic charge carrier concentration.

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“…Although the unit above is directly relevant to small polarons in 1D chains and quasi-1D structures embedded in higher dimensions, fully quantum, non-adiabatic calculations remain rather limited, despite continuous progress; for example, Ref [21] reports excellent advances in the first-principle characterization of a single polaron in WOx. In particular, as the doping level increases in a full M-O system, we are faced with the question of how multiple polarons interact.…”

Section: Small Polarons Filamentary Landscapes and Local Modesmentioning

confidence: 99%

A Lattice Litany for Transition Metal Oxides

Bishop

2020

Condensed Matter

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In this tribute to K Alex Müller, I describe how his early insights have influenced future decades of research on perovskite ferroelectrics and more broadly transition metal oxides (TMOs) and related quantum materials. I use his influence on my own research journey to discuss impacts in three areas: structural phase transitions, precursor structure, and quantum paraelectricity. I emphasize materials functionality in ground, metastable, and excited states arising from competitions among lattice, charge, and spin degrees of freedom, which results in highly tunable landscapes and complex networks of multiscale configurations controlling macroscopic functions. I discuss competitions between short- and long-range forces as particularly important in TMOs (and related materials classes) because of their localized and directional metal orbitals and the polarizable oxygen ions. I emphasize crucial consequences of elasticity and metal–oxygen charge transfer.

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First-principles characterization of single-electron polaron in WO3

Cited by 20 publications

References 42 publications

Polaronic States and Superconductivity in WO3-x

Polaronic States and Superconductivity in WO3-x

Theoretical investigation of twin boundaries in WO3 : Structure, properties, and implications for superconductivity

A Lattice Litany for Transition Metal Oxides

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