Correlation-Enhanced Electron-Phonon Coupling: Applications of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:math>and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>T</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:math>Superconductors

Yin, Zhiping; Kutepov, Andrey; Kotliar, Gabriel

doi:10.1103/physrevx.3.021011

Cited by 134 publications

(150 citation statements)

References 111 publications

(150 reference statements)

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“…In the infrared region below 0.1 eV three peak structures due to the optical phonon modes appear. According to lattice dynamics calculations 52 four IR-active phonon modes have been proposed (20,33, and 65 meV) -two A modes (displacements along the c-axis) and two E modes (along the ab plane). Fig.7 shows the optical reflectivity spectra (for both in plane and perpendicular component) of Li x ZrNCl calculated for our chosen doping level.…”

Section: Reflectivity Spectrummentioning

confidence: 99%

Dielectric response of electron-doped ionic superconductorLixZrNCl

Botana

Pickett

2014

Phys. Rev. B

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When electron doped, the layered transition metal nitrides T NCl (T = group IVB transition metal ion) become impressive superconductors with critical temperature Tc= 15-26K. Here we take the most studied member, ZrNCl, as a representative and calculate the dielectric response ǫ(ω) versus frequency and concentration of doped electronic carriers. The static dielectric constant ǫ∞=5 is reproduced extremely well. We establish that the differences between rigid band modeling and virtual crystal treatment are small, and compare also with actual lithium doping using supercells. We obtain the variations upon changing the doping level of the reflectivity and energy loss function as well, many of which are found not to be correlated with the observed (non)variation of Tc(x). The main plasmon peaks appear where the electron gas model suggests, in the range 1.2-2.0 eV for x varying from 0.16 to 0.50.

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Section: Reflectivity Spectrummentioning

confidence: 99%

Dielectric response of electron-doped ionic superconductorLixZrNCl

Botana

Pickett

2014

Phys. Rev. B

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“…These indications of electron-phonon coupling 4 are seemingly in contradiction to the strong evidence for a magnetic origin for superconductivity summarized recently in Scalapino 5 . It has been proposed that spin and lattice can act cooperatively to enhance superconductivity 6 , which provides a compelling impetus to completely understand the magnetostructural coupling in the cuprates. It is thus clear that spin, charge, and lattice degrees of freedom are active in the phase space near the superconducting state, but their precise roles are still controversial.…”

mentioning

confidence: 99%

Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tccuprates: Quantum Monte Carlo calculations

Wagner¹,

Abbamonte²

2014

Phys. Rev. B

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Electron correlation effects are particularly strong in the high temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities about these materials, including the interaction-induced gap and the superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically between 0.1 and 1.0 depending on the interlayer. This result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.

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“…In the light of the above, here we investigate the nature of the insulating bond-disproportionated state in the bismuthates from the perspective of strong Bi-6s/O-2p hybridization using density functional theory (DFT) and local density approximation (LDA) [22]. We begin with highlighting basic features of the bismuthates' electronic structure [21,[23][24][25][26][27][28][29][30][31][32]. Since the LDA bandstructures of BaBiO 3 and SrBiO 3 are almost identical [22], in the following we will concentrate on SrBiO 3 .…”

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confidence: 99%

Hybridization effects and bond disproportionation in the bismuth perovskites

et al. 2015

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We propose a microscopic description of the bond-disproportionated insulating state in the bismuth perovskites XBiO3 (X=Ba, Sr) that recognizes the bismuth-oxygen hybridization as a dominant energy scale. It is demonstrated using electronic structure methods that the breathing distortion is accompanied by spatial condensation of hole pairs into local, molecular-like orbitals of the A1g symmetry composed of O-2pσ and Bi-6s atomic orbitals of collapsed BiO6 octahedra. Primary importance of oxygen p-states is thus revealed, in contrast to a popular picture of a purely ionic Bi 3+ /Bi 5+ charge-disproportionation. Octahedra tilting is shown to enhance the breathing instability by means of a non-uniform band-narrowing. We argue that formation of localized states upon breathing distortion is, to a large extent, a property of the oxygen sublattice and expect similar hybridization effects in other perovskites involving formally high oxidation state cations.PACS numbers: 74.20. Pq,71.30.+h,71.45.Lr The physics of perovskite compounds, featuring BO 6 octahedra (B=cation) as building blocks, is exceptionally rich. The perovskites can be driven through a variety of structural, electronic, and magnetic phase transitions and are hosts to such intriguing states of matter as high-transition-temperature (T c ) superconductivity [cuprates [1], bismuth perovskites XBiO 3 (X=Ba, Sr) [2-4]], a pseudo-gap state with strongly violated Fermiliquid properties (cuprates[5]), and a spin/charge density wave [rare-earth nickelates RNiO 3 (R=rare-earth atom) [6]], to name a few. It is appealing to relate the diverse physical properties observed across the perovskite family of materials with the individual characteristics of the cation B. The latter can be magnetic (Cu in the cuprates) or not (Bi in the bismuth perovskites), orbitally active (Mn in the manganites [7]) or not (Cu, Bi), prone to strong electronic correlations (transition-metal elements Cu and Ni) or not (Bi). With the due appreciation of the cation factor, there are, however, many striking similarities among different perovskite families suggesting an equally important role of their common structural framework. A vivid example is the transition into a bond-disproportionated insulating phase found in both the bismuthates and the rare-earth nickelates, in which oxygen plays an extremely important role [8][9][10][11]. Observations of this kind have given rise to theories aimed at a unified description of the perovskites, where the various competing phases emerge from polaronic and bipolaronic excitations of the polarizable oxygen sublattice.While it is a common practice within this approach to assume that the only effect of electron-phonon coupling is variation of on-site energies, in this Letter we demonstrate that the effects due to hybridization between the oxygen-p orbitals and cation orbitals can be even more important. For this purpose, we focus on the bismuth perovskites XBiO 3 where the analysis is greatly facilitated by the fact that the Bi ion valence states are non-m...

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Correlation-Enhanced Electron-Phonon Coupling: Applications ofGWand Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-TcSuperconductors

Cited by 134 publications

References 111 publications

Dielectric response of electron-doped ionic superconductorLixZrNCl

Dielectric response of electron-doped ionic superconductorLixZrNCl

Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tccuprates: Quantum Monte Carlo calculations

Hybridization effects and bond disproportionation in the bismuth perovskites

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