A. D. Christianson, M. D. Lumsden, O. Delaire, M. B. Stone, D. L. Abernathy, M. A. McGuire, A. S. Sefat, R. Jin, B. C. Sales, D. Mandrus, E. D. Mun, P. C. Canfi… 展开作者
A. D. Christianson, M. D. Lumsden, O. Delaire, M. B. Stone, D. L. Abernathy, M. A. McGuire, A. S. Sefat, R. Jin, B. C. Sales, D. Mandrus, E. D. Mun, P. C. Canfield, J. Y. Y. Lin, M. Lucas, M. Kresch, J. B. Keith, B. Fultz, E. A. Goremychkin, R. J. McQueeney
We have studied the phonon density of states (PDOS) in LaFeAsO1-xFx with inelastic neutron scattering methods. The PDOS of the parent compound(x=0) is very similar to the PDOS of samples optimally doped with fluorine to achieve the maximum Tc (x~0.1). Good agreement is found between the experimental PDOS and first-principle calculations with the exception of a small difference in Fe mode frequencies. The PDOS reported here is not consistent with conventional electron-phonon mediated superconductivity.
Using the density-functional perturbation theory with structural optimization, we investigate the electronic structure, phonon spectra, and superconductivity of BiS2-based layered compounds LaO1-xFxBiS2. For LaO0.5F0.5BiS2, the calculated electron-phonon coupling constant is equal to lambda = 0.8, and obtained Tc = 9.1 K is very close to its experimental value, indicating that it is a conventional electron-phonon superconductor.
We present a theoretical ab-initio approach that allows us to explicitly calculate the superconducting transition temperatures (Tc) of the iron-based superconductors of LaFeAsO1-xFx, SmFeAsO1-xFx, NdFeAsO1-xFx, Ba1-xKxFe2As2, FeSe and LiFeAs that fit perfectly with the experiments. We consider recent evidence that electron-phonon coupling may have been underestimated previously, and a prediction that antiferromagnetism can greatly enhance electron-phonon coupling through localized iron d orbitals. We then include the contribution of these localized orbitals in a McMillan formalism. In addition…
A comparative study of thermal properties of SmFeAsO, SmFeAs(O0.93F0.07) and SmFeAs(O0.85F0.15) samples is presented. Specific heat and thermal conductivity show clear evidences of the spin density wave (SDW) ordering below TSDW 135 K in undoped SmFeAsO. At low level of F-doping, SmFeAs(O0.93F0.07), SDW ordering is suppressed and superconducting features are not yet optimally developed in both specific heat and thermal conductivity. At optimal level of F-doping SmFeAs(O0.85F0.15) anomalies related to the superconducting transition are well noticeable. By a compared analysis of doped and undope…
High temperature superconductors with a Tc above 40 K have been found to be strongly correlated electron systems and to have a layered structure. Guided by these rules, Kamihara et al. discovered a Tc up to 26 K in the layered La(O1-xFx)FeAs. By replacing La with tri-valence rare-earth elements RE of smaller ionic radii, Tc has subsequently been raised to 41-52 K. Many theoretical models have been proposed emphasizing the important magnetic origin of superconductivity in this compound system and a possible further Tc-enhancement in RE(O1-xFx)FeAs by compression. This later prediction appears t…
The recent discovery of superconductivity in oxypnictides with the critical temperature (TC) higher than McMillan limit of 39 K (the theoretical maximum predicted by Bardeen-Cooper-Schrieffer (BCS) theory) has generated great excitement. Theoretical calculations indicate that the electron-phonon interaction is not strong enough to give rise to such high transition temperatures, while strong ferromagnetic/antiferromagnetic fluctuations have been proposed to be responsible. However, superconductivity and magnetism in pnictide superconductors show a strong sensitivity to the lattice, suggesting a…
SmFeAsO1-xFx (Sm1111) tapes were prepared by an ex-situ powder-in-tube method with a Sn-presintering process. Scanning electron microscopy revealed apparent difference in microstructure between Sn-presintered tapes and the previously reported polycrystalline Sm1111 bulk, since Sn has reduced FeAs wetting phase and filled the voids between Sm1111 grains. The Sn-presintered tapes showed significant enhanced field dependences of transport Jc compared with Sn-added tapes. A highest transport critical current density (Jc) of 3.45x10^4 A cm-2 at 4.2 K and self-field is achieved. Magneto-optical (MO)…
The recently discovered superconducting - spin density wave materials, containing Fe and As, have raised huge interest. However most materials prepared to date, suffer from a varying degree of content of foreign Fe-As phases, Fe2As, FeAs2 and FeAs, which can lead to wrong conclusions concerning the properties of these materials. We show here that Mossbauer Spectroscopy is able to determine quite easily the relative content of the foreign phases. This procedure is demonstrated by a study of seven samples of superconducting or spin density wave materials, prepared in three different laboratories…
The recently discovered layered BiS2-based superconductors have attracted a great deal of interest due to their structural similarity to cuprate and iron-pnictide superconductors. We have performed Raman scattering measurements on two superconducting crystals NdO0.5F0.5BiS2 (Tc = 4.5 K) and NdO0.7F0.3BiS2 (Tc = 4.8 K). The observed Raman phonon modes are assigned with the aid of first-principles calculations. The asymmetrical phonon mode around 118 cm-1 reveals a small electron-phonon (e-ph) coupling constant 0.16, which is insufficient to generate superconductivity at ~ 4.5 K. In the Raman sp…
A series of polycrystalline SmFeAs1-xOx bulks was prepared to systematically investigate the influence of sample density on flux pinning properties. Different sample densities were achieved by controlling the pelletizing pressure. The superconducting volume fraction, the critical current densities Jcm and the flux pinning force densities Fp were estimated from the magnetization measurements. Experimental results manifest that: (1) the superconducting volume fraction decreases with the decreasing of sample density. (2) The Jcm values have the similar trend except for the sample with very high d…
We report the results from resistivity and magnetic measurements on polycrystalline Ce oxypnictide (CeFeAsO1-xFx) samples where x spans from 0.13 to 0.25. We find that the orbital limiting field is as high as 150 T and it systematically decreases with increasing doping. The Maki parameter is greater than one across the phase diagram and the large Maki parameter suggests that orbital and Pauli limiting effects contribute to the upper critical field. The broadening of the superconducting transition in the resistivity data was interpreted using the thermally activated flux flow (TAFF) model where…
We present results of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants of LaOFeAs, the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs). The total and partial electronic density of states (EDOS) of the undoped LaOFeAs (in the insulating or metallic state) are extracted from the electronic band structure. The phonon dispersion and the phonon density of states (PDOS) are also studied. Possible implications of the band structure, EDOS, and PDOS of LaOFeAs on the eventual appearance of high-Tc sup…
Iron arsenide superconductors based on the material LaFeAsO1-xFx are characterized by a two-dimensional Fermi surface (FS) consisting of hole and electron pockets yielding structural and antiferromagnetic transitions at x = 0. Electron doping by substituting O2- with F- suppresses these transitions and gives rise to superconductivity with a maximum Tc = 26 K at x = 0.1. However, the over-doped region cannot be accessed due to the poor solubility of F- above x = 0.2. Here we overcome this problem by doping LaFeAsO with hydrogen. We report the phase diagram of LaFeAsO1-xHx (x < 0.53) and, in add…
We report a detailed study of specific heat, electrical resistivity and thermal expansion in combination with inelastic neutron and inelastic X-ray scattering to investigate the origin of superconductivity in the two silicon clathrate superconductors Ba8Si46 and Ba24Si100. Both compounds have a similar structure based on encaged barium atoms in oversized silicon cages. However, the transition temperatures are rather different: 8 K and 1.5 K respectively. By extracting the superconducting properties, phonon density of states, electron-phonon coupling function and phonon anharmonicity from these…
We report inelastic neutron scattering measurements of the phonon density-of-states in Mg11B2, which has a superconducting transition at 39.2 K. The acoustic phonons extend in energy to 36 meV, and there are highly dispersive optic branches peaking at 54, 78, 89 and 97 meV. A simple Born-von Karman model is able to reproduce the mode energies, and provides an estimate of the electron-phonon coupling of lambda~0.9. The estimated boron and magnesium contributions to the isotope effect are in qualitative agreement with experiment. The data confirm that a conventional phonon mechanism, with modera…
I present the results of first principles calculations of the phonon dispersions and electron-phonon coupling for BaTi$_2$Sb$_2$O. The phonon dispersions show a weak lattice instability near the zone corners that leads to a charge-density wave phase. The calculations of the electron-phonon coupling reveal strong coupling, especially to the in-plane Ti modes. The total coupling is large enough to readily explain the superconductivity in this compound. As the Fermi surfaces are disconnected with different orbital character weights, this compound is likely to host a multiband superconductivity.
We report measurements of the phonon density-of-states in iron oxypnictide superconductors by inelastic x-ray scattering. A good agreement with ab-initio calculations that do not take into account strong electronic correlations is found, and an unpredicted softening of phonon branches under F doping of these compounds is observed. Raman scattering experiments lead us to conclude that this softening is not related to zone center phonons, and consequently imply an important softening of the relevant phonon branches at finite momentum transfer Q.
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of the phonon modes exists. Here, using density functional theory, we evaluate the phonon frequencies and atomic displacements for $\text{La}_2\text{CuO}_4$, $\text{Bi}_2\text{Sr}_2\text{CuO}_6$, and $\text{Bi}_2\text{Sr}_2\text{CaCu}_2\text{O}_8$ in their tetragonal structures. The phonon modes for all materials agree with those expected from space group symme…
Inelastic neutron-scattering experiments have been carried out on polycrystalline samples of the FeSe$_{1-x}$ superconductors. We report the phonon density of states for FeSe$_{1-x}$ with Tc$\approx$8 K. The phonon cutoff frequency is observed around 40 meV. No significant change is observed across the superconducting transition. The measurements support the published first-principles calculations [A. Subedi et al., Phys. Rev. B \textbf{78}, 134514 (2008)].
Very recently a new family of layered materials, containing BiS2 planes was discovered to be superconducting at temperatures up to Tc=10 K, raising questions about the mechanism of superconductivity in these systems. Here, we present state-of-the-art first principles calculations that directly address this question and reveal several surprising findings. The parent compound LaOBiS2 possesses anharmonic ferroelectric soft phonons at the zone center with a rather large polarization of $\approx 10 μC/cm^2$, which is comparable to the well-known ferroelectric BiFeO3. Upon electron doping, new unst…
We investigate the properties of BaNi$_2$As$_2$ using first principles calculations. The band structure has a similar shape to that of the BaFe$_2$As$_2$, and in particular shows a pseudogap between a manifold of six heavy $d$ electron bands and four lighter $d$ bands, i.e. at an electron count of six $d$ electrons per Ni. However, unlike BaFe$_2$As$_2$, where the Fermi energy occurs at the bottom of the pseudogap, the two additional electrons per Ni in the Ni compound place the Fermi energy in the upper manifold. Thus BaNi$_2$As$_2$ has large Fermi surfaces very distinct from BaFe$_2$As$_2$. …
A series of weak-coupling perturbation theories which include the lowest-order vertex corrections are applied to the attractive Holstein model in infinite dimensions. The approximations are chosen to reproduce the iterated perturbation theory in the limit of half-filling and large phonon frequency (where the Holstein model maps onto the Hubbard model). Comparison is made with quantum Monte Carlo solutions to test the accuracy of different approximation schemes.
The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation of spectral properties. A sharpening of the optical phonon modes and shift of all spectral features towards higher energies by ~4% with decreasing temperature from 296 K to 10 K was found. However, no detectable change at the tetragonal - orthorhombic phase transition around 100 K was observed. Application of a pressure of 6.7 GPa, connected with an increase …
Inelastic x-ray scattering is used to investigate charge density wave (CDW) formation and the low-energy lattice dynamics of the underdoped high temperature superconductor ortho-II YBa2Cu3O6.54. We find that, for a temperature ~1/3 of the CDW onset temperature (~155 K), the CDW order is static within the resolution of the experiment, that is the inverse lifetime is less than 0.3 meV. In the same temperature region, low-energy phonons near the ordering wavevector of the CDW show large increases in their linewidths. This contrasts with the usual behavior in CDW systems where the phonon anomalies…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that the Fermi surface structure of these compounds is very similar to that of the Fe-As based superconductors, with cylindrical electron sections at the zone corner, cylindrical hole surface sections, and depending on the compound, other small hole sections at the zone center. As in the Fe-As based materials, these surfaces are separated by a 2D nesting vector at …
Temperature dependent inelastic neutron-scattering measurements of the generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are compared with ab initio density functional calculations which suggest an incipient lattice instability of the stoichiometric compound with respect to Ni vibrations orthogonal to the Ni-C bond direction.
We discuss the limits and the correct utilization of the standard program for the inversion of Eliashberg equations and the determination of the electron-phonon spectral function and the coulomb pseudopotential from tunneling measurements in high-Tc superconductors. In order to compare the calculated density of states with the experimental one, we introduce the results of the inversion procedure, applied to our recent tunneling data in Bi2Sr2CaCu2O{8+x} (BSCCO) single-crystal break junctions with Tc=93 K, in a direct program for the solution of Eliashberg equations. Most of the observed differ…
BaNi$_2$As$_2$ is a nonmagnetic analogue of the iron pnictide superconductors, and in its tetragonal state exhibits an incommensurate charge-density-wave (IC-CDW) and a sizable elastoresistance. In this work, phonons in BaNi$_2$As$_2$ associated with the IC-CDW and uniform in-plane lattice distortions are investigated using high-resolution inelastic X-ray scattering. The in-plane transverse acoustic phonons reveal no softening at temperatures where the elastoresistance increases strongly, indicating the latter to be electronically driven. Systematic phonon measurements reveal the IC-CDW occurs…
Superconductivity in novel bismuth-sulphur superconductors has attracted large research efforts, both experimental and theoretical, but a consensus on the nature of superconductivity in these materials has yet to be reached. Using density functional theory for superconductors, we study the electron-phonon pairing mechanism in LaO$_{0.5}$F$_{0.5}$BiS$_2$. We first confirm the presence of a commensurate charge density wave instability, in accordance with previous studies. Using a recently developed integration scheme for the electron-phonon coupling, we found that its strength is much lower than…
The {57}Fe-specific phonon density of states of Ba(Fe(1-x)Co(x))2As2 single crystals (x=0.0, 0.08) was measured at cryogenic temperatures and at high pressures with nuclear-resonant inelastic x-ray scattering. Measurements were conducted for two different orientations of the single crystals, yielding the orientation-projected {57}Fe-phonon density of states (DOS) for phonon polarizations in-plane and out-of-plane with respect to the basal plane of the crystal structure. In the tetragonal phase at 300 K, a clear stiffening was observed upon doping with Co. Increasing pressure to 4 GPa caused a …
The properties of the phonon-induced interaction between electrons are studied using the local density approximation (LDA). Restricting the electron momenta to the Fermi surface we find generally that this interaction has a pronounced peak for large momentum transfers and that the interband contributions between bonding and antibonding band are of the same magnitude as the intraband ones. Results are given for various symmetry averages of this interaction over the Fermi surface. In particular, we find that the dimensionless coupling constant in the d-wave channel $λ^d$, relevant for supercondu…
Within standard treatments of the interacting electron--phonon system the electron density of states (EDOS) shows no sign of the phonons when the system is in the normal state. On the other hand, emergence of a fine energy scale in the superconducting state makes the phonons readily observable in the EDOS and other spectroscopic quantities. Here we wish to re-examine the conditions under which phonon structure might be present in the normal state. Accounting for a finite, i.e. non-infinite, electronic bandwidth results in easily distinguishable phonon structure in the EDOS. We argue that for n…
We use maximum entropy techniques to extract an electron-phonon density from optical data in the normal state at T = 45 K in MgB2. Limiting the analysis to a range of phonon energies below 110 meV which is sufficient to capture all phonon structures we find a spectral function which is in good agreement with that calculated for the quasi two-dimensional sigma-band. Extending the analysis to higher energies up to 160 meV we find no evidence for any additional contributions to the fluctuation spectrum but find that the data can only be understood if the density of states is taken to decrease wit…
We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($π$,$π$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions t…
Effects of coupling between phonon distortions and stripe-like spin waves in the CuO plane of HgBa$_2$CuO$_4$ are studied by band calculations. Local exchange enhancements depend sensitively on the local structure around Cu sites. Interactions where spin waves have twice as long wave length as phonon waves can lead to a 'dip' in the density of states (DOS) below the Fermi energy, $E_F$. This type of interaction is compatible with several seemingly contradictory observations among high-$T_C$ cuprates, like the isotope effect, anti-ferromagnetic fluctuations, stripes and pseudogaps. It can also …
We develop a theory for light-induced superconductivity in underdoped cuprates in which the competing bond-density wave order is suppressed by driving phonons with light. Close to a bond-density wave instability in a system with a small Fermi surface, such as a fractionalized Fermi liquid, we show that the coupling of electrons to phonons is strongly enhanced at the bond-density wave ordering wavevectors, leading to a strong softening of phonons at these wavevectors. For a model of classical phonons with anharmonic couplings, we show that the combination of strong softening and driving can lea…
At low temperature TiSe2 undergoes a charge density wave instability. Superconductivity is stabilized either by pressure or by Cu intercalation. We show that the pressure phase diagram of TiSe2 is well described by first-principles calculations. At pressures smaller than 4 GPa charge density wave ordering occurs, in agreement with experiments. At larger pressures the disappearing of the charge density wave is due to a stiffening of the short-range force-constants and not to the variation of nesting with pressure. Finally we show that the behavior of Tc as a function of pressure is entirely det…
Bulk charge density waves are now reported in nearly all high-temperature superconducting cuprates, with the noticeable exception of one particular family: the copper oxychlorides. Here, we used resonant inelastic X-ray scattering to reveal a bulk charge density waves in these materials. Combining resonant inelastic X-ray scattering with non-resonant inelastic X-ray scattering, we investigate the interplay between the lattice excitations and the charge density wave, and evidence the phonon anomalies of the Cu-O bond-stretching mode at the charge density wave wave-vector. We propose that such e…
Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic (Migdal's) and antiadiabatic limits. We have found: (i) the pairing correlation obtained for a one-dimensional system is nearly degenerate with the CDW correlation in a region where the phonon-induced attraction is comparable with the electron-electron repulsion, but (ii) pairing becomes dominant when we destroy the electron-hole symmetry in a trestle lattice. Thi…
The thermal conductivity of Sr2RuO4 along the least conducting direction perpendicular to the RuO2 plane has been studied down to 0.3 K. In this configuration the phonons remain the dominant heat carriers down to the lowest temperature, and their conductivity in the normal state is determined by the scattering on conduction electrons. We show that the phonon mean free path in the superconducting state is sensitive to the density of the quasi-particles in the bulk. An unusual magnetic field dependence of the phonon thermal conductivity is ascribed to the anisotropic superconducting gap structur…
We investigate the quasiparticle relaxation and low-energy electronic structure in undoped SrFe_2As_2 exhibiting spin-density wave (SDW) ordering using optical pump-probe femtosecond spectroscopy. A remarkable critical slowing down of the quasiparticle relaxation dynamics at the SDW transition temperature T_SDW = 200K is observed. From temperature dependence of the transient reflectivity amplitude we determine the SDW-state charge gap magnitude, 2Delta_SDW/k_BT_SDW=7.2+-1. The second moment of the Eliashberg function, lambda<(hbar omega)^2>=110+-10meV^2, determined from the relaxation time abo…
The electronic and phonon properties of the platinum pnictide superconductors $A$Pt$_3$P ($A$=Ca, Sr, and La) were studied using first-principles calculations. The spin-orbit coupling effect is significant in LaPt$_3$P but negligible in CaPt$_3$P and SrPt$_3$P, although they all share the same anti-pevroskite structure. Moreover, SrPt$_3$P has been demonstrated to exhibit an unexpected weak charge-density-wave(CDW) instability which is neither simply related to the Fermi-surface nesting nor to the momentum-dependent electron-phonon coupling alone. The instability is absent in CaPt$_3$P and can…
Determinant quantum Monte Carlo (DQMC) simulations are used to study non-linear electron-phonon interactions in a two-dimensional Holstein-like model on a square lattice. We examine the impact of non-linear electron-lattice interactions on superconductivity and on Peierls charge-density-wave (CDW) correlations at finite temperatures and carrier concentrations. We find that the CDW correlations are dramatically suppressed with the inclusion of even a small non-linear interaction. Conversely, the effect of the non-linearity on superconductivity is found to be less dramatic at high temperatures; …
High-resolution photoemission has been used to study the electronic structure of the charge density wave (CDW) and superconducting (SC) dichalcogenide, 2H- NbSe2. From the extracted self-energies, important components of the quasiparticle (QP) interactions have been identified. In contrast to previously studied TaSe2, the CDW transition does not affect the electronic properties significantly. The electron-phonon coupling is identified as a dominant contribution to the QP self-energy and is shown to be very anisotropic (k-dependent) and much stronger than in TaSe2.
The electron-phonon interaction is a major factor influencing the competition between collective instabilities in correlated-electron materials, but its role in driving high-temperature superconductivity in the cuprates remains poorly understood. We have used high-resolution inelastic x-ray scattering to monitor low-energy phonons in YBa$_2$Cu$_3$O$_{6.6}$ (superconducting $\bf T_c = 61$ K), which is close to a charge density wave (CDW) instability. Phonons in a narrow range of momentum space around the CDW ordering vector exhibit extremely large superconductivity-induced lineshape renormaliza…
Enhanced Phonon-Phonon Interactions and Weakened Electron-Phonon Coupling in Charge-Density-Wave Topological Semimetal EuAl4 with a Possible Intermediate Electronic State
We use diffuse and inelastic x-ray scattering to study the formation of an incommensurate charge-density-wave (I-CDW) in BaNi$_2$As$_2$, a candidate system for charge-driven electronic nematicity. Intense diffuse scattering is observed around the modulation vector of the I-CDW, $Q_{I-CDW}$. It is already visible at room temperature and collapses into superstructure reflections in the long-range ordered state where a small orthorhombic distortion occurs. A clear dip in the dispersion of a low-energy transverse optical phonon mode is observed around $Q_{I-CDW}$. The phonon continuously softens u…
Looking for superconductors with higher transition temperature requires a guiding principle. In conventional superconductors, electrons pair up into Cooper pairs via the retarded attraction mediated by electron-phonon coupling. Higher-frequency phonon (or smaller atomic mass) leads to higher superconducting transition temperature, known as the isotope effect. Furthermore, superconductivity is the only instability channel of the metallic normal state. In correlated systems, the above simple scenario could be easily violated. The strong local interaction is poorly screened, and this conspires wi…
We use the Density Matrix Renormalization Group method to study a one-dimensional chain with Peierls electron-phonon coupling, which describes the modulation of the electron hopping by lattice distortions. We demonstrate that this system is stable against phase separation in the dilute density limit. We only find phase separation numerically for large couplings for which the linear approximation for the electron-phonon coupling becomes invalid; this behavior can be stabilized in a narrow sliver of the physical parameter space if the dispersion of the phonons is carefully tuned. These results i…
We investigate carrier and collective mode dynamics in 2H-NbSe$_2$ using time-resolved optical pump-probe spectroscopy and compare the results with first-principle calculations. Broadband ultrafast reflectivity studies of 2H-NbSe$_2$ in a wide temperature interval covering the normal, charge density wave (CDW) and superconducting phase were performed. Spectral features observed in the transient reflectivity experiment were associated with specific optical transitions obtained from band structure calculations. Displacive excitation of coherent phonons showed CDW-associated coherent oscillations…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme, which we call constrained density-functional perturbation theory (cDFPT), can be implemented by slightly modifying the conventional DFPT, which is one of the standard methods to calculate phonon properties from first principles.…
The molecular-crystal model, that describes a one-dimensional electron gas interacting with quartic anharmonic lattice vibrations, offers great potentials in the mapping of a relatively wide range of low-dimensional fermion systems coupled to optical phonons onto quantum liquids with retarded interactions. Following a non-perturbative approach involving non-Gaussian partial functional integrations of lattice degrees of freedom, the exact expression of the phonon-mediated two-electron action for this model is derived. With the help of Hubbard-Stratonovich transformation the charge-density-wave …
We present a density matrix approach for treating systems with a large or infinite number of degrees of freedom per site with exact diagonalization or the density matrix renormalization group. The method is demonstrated on the 1D Holstein model of electrons coupled to Einstein phonons. In this system, two or three optimized phonon modes per site give results as accurate as with 10-100 bare phonon levels per site.
Using the local density approximation (LDA) and a realistic phonon spectrum we determine the momentum and frequency dependence of $α^2F({\bf k},ω)$ in YBa$_2$Cu$_3$O$_7$ for the bonding, antibonding, and chain band. The resulting self-energy $Σ$ is rather small near the Fermi surface. For instance, for the antibonding band the maximum of $Re Σ$ as a function of frequency is about 7 meV at the nodal point in the normal state and the ratio of bare and renormalized Fermi velocities 1.18. These values are a factor 3-5 too small compared to the experiment showing that only a small part of $Σ$ can b…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in which different linearization energies make the O-p band more localized. The ground states in the normal calculations are far from the anti-ferromagnetic ones, while nearly AFM states are found in the modified calculations. The proximity of an AFM state in the doped system leads to increased $λ_{sf}$, and the modified band structure has favorable conditions for…
It is argued that electron density dynamic's response to phonons at the Brillouin zone boundary is the key factor in the superconductivity mechanism of MgB2 as well as of all superconducting compounds leading to a real space electron-hole pairing characterized by CP symmetry (Charge and Parity symmetries) that enables a unified description of superconductivity phenomenon.First principle calculation of the electron density difference is determined by subtracting the electron density of the crystal distorted by longitudinal acoustical phonons at the Brillouin zone boundary from that of the perfe…
