arXiv subjects

J. Malek

Publications and source records attributed to J. Malek.

15 recordsLinked to original sources

arXiv2018

Comment on `Oxygen vacancy-induced magnetic moment in edge-sharing CuO$_{2}$ chains of Li$_{2}$CuO$_{2}$'

In a recent work devoted to the magnetism of Li$_{2}$CuO$_{2}$, Shu et al. [New J. Phys. 19 (2017) 023026] have proposed a "simplified" unfrustrated microscopic model that differs considerably from the models refined through decades of prior work. We show that the proposed model is at odds with known experimental data, including the reported magnetic susceptibility $χ(T)$ data up to 550~K. Using an 8$^{\rm th}$ order high-temperature expansion for $χ(T)$, we show that the experimental data for Li$_{2}$CuO$_{2}$ are consistent with the prior model derived from inelastic neutron scattering (INS) studies. We also establish the $T$-range of validity for a Curie-Weiss law for the real frustrated magnetic system. We argue that the knowledge of the long-range ordered magnetic structure for $T<T_N$ and of $χ(T)$ in a restricted $T$-range provides insufficient information to extract all of the relevant couplings in frustrated magnets; the saturation field and INS data must also be used to determine several exchange couplings, including the weak but decisive frustrating antiferromagnetic (AFM) interchain couplings.

cond-mat.str-el↗

arXiv2012

Ca2Y2Cu5O10: the first frustrated quasi-1D ferromagnet close to criticality

Ca2Y2Cu5O10 is build up from edge-shared CuO4 plaquettes forming spin chains. From inelastic neutron scattering data we extract an in-chain nearest neighbor exchange J1 approximately -170 K and the frustrating next neighbor J2 approximately 32 K interactions, both significantly larger than previous estimates. The ratio alpha= J2/J1 approximately 0.19 places the system very close to the critical point alpha_c=0.25 of the J1-J2 chain, but in the ferromagnetic regime. We establish that the vicinity to criticality only marginally affects the dispersion and coherence of the elementary spin-wave-like magnetic excitations, but instead results in a dramatic T-dependence of high-energy Zhang-Rice singlet excitation intensities.

cond-mat.str-el↗

arXiv2010

Comment on "Two-spinon and four-spinon continuum in a frustrated ferromagnetic spin-1/2 chain" by M. Enderle et al

We show that LiVCuO4 should be described by strongly ferromagnetically coupled Heisenberg antiferromagnetic chains (HAC) in sharp contrast with the effective exchange integrals Ji given in Enderle et al., Phys. Rev. Lett. vol. 104, 237207 (2010), and the main issues of that work, namely, (i) LiVCuO4 is well described by two weakly ferromagnetically coupled interpenetrating Heisenberg antiferromagnetic spin-1/2 chains, (ii) the extracted exchange integrals J1, J2 agree with a previous spin-wave description (Enderle et al., Euphys. Lett. vol. 70, 237 (2005)), (iii) the spectral density of inelastic neutron scattering (INS) above 10 meV is ascribed to a 4-spinon continuum. Applying exact diagonalization and DMRG methods to fit their INS and magnetization M(H) data, supported by two independent microscopic methods (5-band Hubbard model and LSDA+U calculations), we demonstrate that LiCuVO4 exhibits strong inchain frustration with alpha =-J2/J1 < 1, i.e. strong coupling of the HAC at odds with (i). An alternative phenomenological set in accord with various experimental results is proposed. In view of the recent possible discovery of quantum-spin nematics and Bose condensation of two-magnon bound states (M. Zhitomirsky et al. arXiv:1003.4096v2 (2010), L. Svistov et al. ibid. 1005.5668v2 (2010)) in LiCuVO4 precise knowledge of the main J-values is of key importance.

cond-mat.str-el↗

arXiv2009

Electronic structure and magnetic properties of Li_2ZrCuO_4 - a spin 1/2 Heisenberg system in vicinity to a quantum critical point

Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the next-nearest neighbor exchange J_2 to the nearest neighbor exchange J_1 we find alpha = -J_2/J_1 = 0.22\pm0.02 which is very close to the critical point at 1/4. Owing this vicinity to a ferromagnetic-helical critical point, we study in detail the influence of structural peculiarities such as the reported Li disorder and the non-planar chain geometry on the magnetic interactions combining the results of LDA based tight-binding models with LDA+U derived exchange parameters. Our investigation is complemented by an exact diagonalization study of a multi-band Hubbard model for finite clusters predicting a strong temperature dependence of the optical conductivity for Li_2ZrCuO_4.

cond-mat.str-el↗

arXiv2009

Highly Dispersive Spin Excitations in the Chain Cuprate Li2CuO2

We present an inelastic neutron scattering investigation of Li2CuO2 detecting the long sought quasi-1D magnetic excitations with a large dispersion along the CuO2-chains studied up to 25 meV. The total dispersion is governed by a surprisingly large ferromagnetic (FM) nearest-neighbor exchange integral J1=-228 K. An anomalous quartic dispersion near the zone center and a pronounced minimum near (0,0.11,0.5) r.l.u. (corresponding to a spiral excitation with a pitch angle about 41 degree point to the vicinity of a 3D FM-spiral critical point. The leading exchange couplings are obtained applying standard linear spin-wave theory. The 2nd neighbor inter-chain interaction suppresses a spiral state and drives the FM in-chain ordering below the Ne'el temperature. The obtained exchange parameters are in agreement with the results for a realistic five-band extended Hubbard Cu 3d O 2p model and L(S)DA+U predictions.

cond-mat.str-el↗

arXiv2009

New insight into the physics of iron pnictides from optical and penetration depth data

We report theoretical values for the unscreened plasma frequencies Omega_p of several Fe pnictides obtained from DFT based calculations within the LDA and compare them with experimental plasma frequencies obtained from reflectivity data. The sizable renormalization observed for all considered compounds points to the presence of many-body effects beyond the LDA. From the large empirical background dielectric constant of about 12-15, we estimate a large arsenic polarizability of about 9.5 +- 1.2 Angstroem^3 where the details depend on the polarizabilities of the remaining ions taken from the literature. This large polarizability can significantly reduce the value of the Coulomb repulsion U_d about 4 eV on iron known from iron oxides to a level of 2 eV or below. In general, this result points to rather strong polaronic effects as suggested by G.A. Sawatzky et al., in Refs. arXiv:0808.1390 and arXiv:0811.0214 (Berciu et al.). Possible consequences for the conditions of a formation of bipolarons are discussed, too. From the extrapolated muon spin rotation penetration depth data at T= 0 and the experimental Omega_p we estimate the total coupling constant lambda_tot for the el-boson interaction within the Eliashberg-theory adopting a single band approximation. For LaFeAsO_0.9F_0.1 a weak to intermediately strong coupling regime and a quasi-clean limit behaviour are found. For a pronounced multiband case we obtain a constraint for various intraband coupling constants which in principle allows for a sizable strong coupling in bands with either slow electrons or holes.

cond-mat.supr-con↗

arXiv2008

Temperature dependent optical conductivity of undoped cuprates with weak exchange

The optical conductivity sigma(omega) is calculated at finite temperature T for CuO_2 chain clusters within a pd-Hubbard model. Data at T = 300 K for Li_2CuO_2 are reanalyzed within this approach. The relative weights of Zhang-Rice singlet and triplet charge excitations near 2.5 and 4 eV, respectively, depend strongly on T, and a rather dramatic dependence of sigma(omega) on the ratio of the first to second neighbor exchange integrals is predicted. On the basis of these results, information about exchange interactionsfor frustrated edge-shared cuprates can be obtained from T-dependent optical spectra. Our results are also relevant for magnetically weakly coupled wide-gap insulators in general.

cond-mat.str-el↗

arXiv2007

The route of frustrated cuprates from antiferromagnetic to ferromagnetic spin-1/2 Heisenberg chains: Li2ZrCuO4 as a missing link near the quantum critical point

From thermodynamics, LSDA+U calculations and exact diagonalization studies of a five-band Hubbard (Cu 3d, O 2p) model on CuO2 stripes we found that Li2ZrCuO4 (Li2CuZrO4 in traditional notation) is close to a ferromagnetic critical point. Analyzing its measured susceptibility chi(T) and specific heat cp(T,H) within a Heisenberg model, we show that the ratio of the 2nd to the 1st neighbor exchange integrals alpha=-J2/J1 of the order of 0.3, i.e. it is close to the critical value alpha_c=1/4. Comparing with related chain cuprates we explain the rather strong field dependence of cp, the monotonous down shift of the peak of chi(T), and its increase for alpha approaching 1/4 + 0.

cond-mat.str-el↗

arXiv2004

Comment on "Competition between helimagnetism and commensurate quantum spin correlations in LiCu2O2"

The microscopic origin of the recently observed helical structure in LiCu2O2 [1] is considered. It is shown that the frustrated antiferromagnetic double chain scenario adopted in Ref.1 is unrealistic. It should be replaced by a frustrated single-chain (CuO2) scenario proposed in Ref. 2 with ferromagnetic nearest neighbor and antiferromagnetic next nearest neighbor exchange integrals \. [1] T. Masuda et al. Phys. Rev. Lett. 92 (2004), 177201. [2] A. Gippius et al. Phys. Rev. B 70 (2004), R01426; cond-mat/0312576.

cond-mat.str-el↗

arXiv2002

Analysis of possible field-induced superconductivity in anthracene, other polyacenes, and C60

We consider electronic structure and superconductivity aspects in field-doped polyacenes (PA) and C60. Within a modified Thomas-Fermi approach for typical experimental values of the surface charge density the injected charge is confined to a monolayer. The electron-phonon coupling constant for internal modes is estimated using the work of Devos et al. (Phys. Rev. B 58, 8236 (1998)) and the density of states N(0) estimated from a 2D-one-band model derived from a full potential LDA band structure calculation for bulk anthracene. The large differences in the reported Tc-values for n-doped PA and C60 are ascribed to enhanced empirical Coulomb pseudopotentials for polyacenes.

cond-mat.supr-con↗

arXiv2002

On the correllation effect in Peierls-Hubbard chains

We reexamine the dimerization, the charge and the spin gaps of a half-filled Peierls-Hubbard chain by means of the incremental expansion technique. Our numerical findings are in significant quantitative conflict with recently obtained results by M. Sugiura and Y. Suzumura [J. Phys. Soc. Jpn. v. 71 (2002) 697] based on a bosonization and a renormalization group method, especially with respect to the charge gap. Their approach seems to be valid only in the weakly correlated case.

cond-mat.str-el↗

arXiv2002

The unusual electronic structure of the "pseudo-ladder" compound CaCu2O3

Experimental and theoretical studies of the unoccupied electronic structure of CaCu2O3 single crystals have been performed using polarization-dependent x-ray absorption spectroscopy and band structure calculations. The measured hole distribution shows an unusual large number of holes in orbitals parallel to the interlayer direction which is in agreement with the theoretical analysis. CaCu2O3 deviates significantly from the standard pd-sigma cuprate picture. The corresponding strong interlayer exchange is responsible for the missing spin gap generic for other two-leg ladder cuprates.

cond-mat.str-el↗

arXiv2001

Localisation of doped holes in edge-shared CuO_2 chain cuprates: consequences for dynamic spectral weight transfer

We present a joint experimental and theoretical study of the electronic structure of the cuprate chain systems A_(1-x)CuO_2 (A=Ca,Sr,Ba), as measured using O-K and Cu-L_3 x-ray absorption spectroscopy. The doping-dependent behaviour in these systems is radically different to that in conventional 2D cuprate networks formed from corner sharing CuO_4 plaquettes, and follows from the strongly suppressed inter-plaquette hybridisation resulting from the 90 degree Cu-O-Cu interaction pathway in the chain systems. Spectroscopically, this results in (a) a classical mixed-valent scenario whereby the different final states in the Cu-L_3 spectra can be used directly to 'read-off' the Cu valency and (b) a drastic reduction in the dynamic spectral weight transfer from the upper Hubbard band to the low energy scale in the O-K spectra. The final picture emerges of localisation of the doped holes, with the chain then comprised of a mixture of pure Cu(II)O_4 and Cu(III)O_4 plaquettes.

cond-mat.str-el↗

arXiv1998

Incremental expansions for the ground state energy of the two-dimensional Hubbard model

A generalization of Faddeev's approach of the 3-body problem to the many-body problem leads to the method of increments. This method was recently applied to account for the ground state properties of Hubbard-Peierls chains (JETP Letters 67 (1998) 1052). Here we generalize this approach to two-dimensional square lattices and explicitely treat the incremental expansion up to third order. Comparing our numerical results with various other approaches (Monte Carlo, cumulant approaches) we show that incremental expansions are very efficient because good accuracy with those approaches is achieved treating lattice segments composed of 8 sites only.

cond-mat.str-el↗

arXiv1997

Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3

Sr_2CuO_3 and Ca_2CuO_3 are considered to be model systems of strongly anisotropic, spin-1/2 Heisenberg antiferromagnets. We report on the basis of a band-structure analysis within the local density approximation and on the basis of available experimental data a careful analysis of model parameters for extended Hubbard and Heisenberg models. Both insulating compounds show half-filled nearly one-dimensional antibonding bands within the LDA. That indicates the importance of strong on-site correlation effects. The bonding bands of Ca_2CuO_3 are shifted downwards by 0.7 eV compared with Sr_2CuO_3, pointing to different Madelung fields and different on-site energies within the standard pd-model. Both compounds differ also significantly in the magnitude of the inter-chain dispersion along the crystallographical a-direction: \approx 100 meV and 250 meV, respectively. Using the band-structure and experimental data we parameterize a one-band extended Hubbard model for both materials which can be further mapped onto an anisotropic Heisenberg model. From the inter-chain dispersion we estimate a corresponding inter-chain exchange constant J_{\perp} \approx 0.8 and 3.6 meV for Sr_2CuO_3 and Ca_2CuO_3, respectively. Comparing several approaches to anisotropic Heisenberg problems, namely the random phase spin wave approximation and modern versions of coupled quantum spin chains approaches, we observe the advantage of the latter in the reproduction of reasonable values for the Néel temperature T_N and the magnetization m_0 at zero temperature. Our estimate of $J_{\perp}$ gives the right order of magnitude and the correct tendency going from Sr_2CuO_3 to Ca_2CuO_3. In a comparative study we also include CuGeO_3.

cond-mat.str-el↗