Electron–phonon coupling effects explored by inelastic neutron scattering

Pintschovius, L.

doi:10.1002/pssb.200404951

Cited by 126 publications

(133 citation statements)

References 43 publications

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“…The subroutines for calculating the electron or phonon self-energy are then called and the matrix elements along with the electronic eigenvalues and the phonon frequencies are read from disk in order to evaluate Eqs. (1), (9).…”

Section: A Calculations "On the Fly"mentioning

confidence: 99%

“…Other fundamental physical phenomena such as the Kohn effect [6] and the Peierls [7] distortions are also direct consequences of the electron-phonon interaction. The electron-phonon interaction is also responsible for the broadening of the spectral lines in angle-resolved photoemission spectroscopy [8] and in vibrational spectroscopies [9], as well as for the temperature dependence of the band gaps in semiconductors [10].…”

Section: Introductionmentioning

confidence: 99%

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EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

Noffsinger

Giustino

Malone

et al. 2010

Computer Physics Communications

400

245

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EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon coupling strengths. The calculation of the electron-phonon coupling requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package [1] with the maximally localized Wannier functions provided by the wannier90 package [2] in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems. Nature of problem: The calculation of the electron-phonon coupling from first principles requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone; hence reliable calculations can be prohibitively timeconsuming. Solution method: EPW makes use of a real-space formulation and combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package with the maximally localized Wannier functions provided by the wannier90 package in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. Running time: single processor examples typically take 5-10 minutes

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Section: A Calculations "On the Fly"mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

Noffsinger

Giustino

Malone

et al. 2010

Computer Physics Communications

400

245

View full text Add to dashboard Cite

show abstract

“…One example of this is in the context of understanding the anomalous broadening and softening of the Cu-O bond stretching phonon modes in the high-T c cuprates as a function of doping. 55,56 Attempts to account for the observed renormalizations within density functional theory have generally been unsuccessful, particularly in the case of the phonon linewidth. 56,57 In contrast, correlated multiband and t-J models with phonons have experienced more success in describing this physics.…”

Section: Introductionmentioning

confidence: 99%

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

et al. 2013

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We have performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). Here we present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half-filling.

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“…Standard density functionals fail on a qualitative level 8 , particularly in the insulating undoped system, requiring a posteriori corrections 9 that rob the method of predictive power. It has been shown that the electronic structure calculated in standard density functional theory(DFT) is not reliable even for electron-phonon interactions 10,11 .…”

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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Electron–phonon coupling effects explored by inelastic neutron scattering

Cited by 126 publications

References 43 publications

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

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

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