Effect of dopant atoms on local superexchange in cuprate superconductors: a perturbative treatment

Recent scanning tunneling spectroscopy experiments have provided evidence that dopant impurities in high- Tc superconductors can strongly modify the electronic structure of the CuO2 planes nearby, and possibly influence the pairing. To investigate this connection, we calculate the local magnetic superexchange J between Cu ions in the presence of dopants within the framework of the three-band Hubbard model, up to fifth-order in perturbation theory. We demonstrate that the sign of the change in J depends on the relative dopant-induced spatial variation of the atomic levels in the CuO2 plane, contrary to results obtained within the one-band Hubbard model. We discuss some realistic cases and their relevance for theories of the pairing mechanism in the cupratesComment: 5 pages, 4 figures, revised versio

Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory

The optical conductivity of LaFeAsO, BaFe$_2$As$_2$, SrFe$_2$As$_2$, and EuFe$_2$As$_2$ in the spin-density wave (SDW) state is investigated within density functional theory (DFT) in the framework of spin-polarized generalized gradient approximation (GGA) and GGA+U. We find a strong dependence of the optical features on the Fe magnetic moments. In order to recover the small Fe magnetic moments observed experimentally, GGA+$U_{\rm eff}$ with a suitable choice of negative on-site interaction $U_{\rm eff}=U-J$ was considered. Such an approach may be justified in terms of an overscreening which induces a relatively small U compared to the Hund's rule coupling J, as well as a strong Holstein-like electron-phonon interaction. Moreover, reminiscent of the fact that GGA+$U_{\rm eff}$ with a positive $U_{\rm eff}$ is a simple approximation for reproducing a gap with correct amplitude in correlated insulators, a negative $U_{\rm eff}$ can also be understood as a way to suppress magnetism and mimic the effects of quantum fluctuations ignored in DFT calculations. With these considerations, the resulting optical spectra reproduce the SDW gap and a number of experimentally observed features related to the antiferromagnetic order. We find electronic contributions to excitations that so far have been attributed to purely phononic modes. Also, an orbital resolved analysis of the optical conductivity reveals significant contributions from all Fe 3d orbitals. Finally, we observe that there is an important renormalization of kinetic energy in these SDW metals, implying that the effects of correlations cannot be neglected.Comment: 8 pages, 4 figures; recalculated spectra for U_eff=-1.9 eV for better comparison to experimental results, added discussion of the role of U and J in LDA+

Anodización del titanio para la mejora ante la degradación química de material quirúrgico

The titanium alloys used in orthopaedic and dental implants are corrosion-resistant and compatible with the human body due to the titanium oxid film which forms spontaneously on the implant surface. However, the utilization of more than one type of alloy or metal on the same patient and the fragility and the thin thickness of the oxid layer, can give rise to the appearance of the corossion phenomena and/or ion release. It is well known that enough concentration of metallic particles are toxic, and are able to produce lnflammation, allergy genetic mutations or carcinogenic processes. With the purpose of minimize the corrossion in the implants and the metallic ion release to the physiological environment it is possible to grow up the titanium oxid layer in a controlled way to have a tough, homogeneous and stable layer with the anodization technique. In this work it is evaluated the improvements in corrosion resistance and the decrease of the metallic ion release due to the anodized layer

Determination of effective microscopic models for the frustrated antiferromagnets Cs2_2CuCl4_4 and Cs2_2CuBr4_4 by density functional methods

We investigate the electronic and magnetic properties of the frustrated triangular-lattice antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ in the framework of density functional theory. Analysis of the exchange couplings J and J' using the available X-ray structural data corroborates the values obtained from experimental results for Cs$_2$CuBr$_4$ but not for Cs$_2$CuCl$_4$. In order to understand this discrepancy, we perform a detailed study of the effect of structural optimization on the exchange couplings of Cs$_2$CuCl$_4$ employing different exchange-correlation functionals. We find that the exchange couplings depend on rather subtle details of the structural optimization and that only when the insulating state (mediated through spin polarization) is present in the structural optimization, we do have good agreement between the calculated and the experimentally determined exchange couplings. Finally, we discuss the effect of interlayer couplings as well as longer-ranged couplings in both systems.Comment: Phys. Rev. B in pres

Effects of Lifshitz Transition on Charge Transport in Magnetic Phases of Fe-Based Superconductors

The unusual temperature dependence of the resistivity and its in-plane anisotropy observed in the Fe-based superconducting materials, particularly Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, has been a longstanding puzzle. Here we consider the effect of impurity scattering on the temperature dependence of the average resistivity within a simple two-band model of a dirty spin density wave metal. The sharp drop in resistivity below the N\'eel temperature $T_N$ in the parent compound can only be understood in terms of a Lifshitz transition following Fermi surface reconstruction upon magnetic ordering. We show that the observed resistivity anisotropy in this phase, arising from nematic defect structures, is affected by the Lifshitz transition as well.Comment: 8 pages, 5 figure

Signatures of a gearwheel quantum spin liquid in a spin-12\frac{1}{2} pyrochlore molybdate Heisenberg antiferromagnet

We theoretically investigate the low-temperature phase of the recently synthesized Lu$_2$Mo$_2$O$_5$N$_2$ material, an extraordinarily rare realization of a $S=1/2$ three-dimensional pyrochlore Heisenberg antiferromagnet in which Mo$^{5+}$ are the $S=1/2$ magnetic species. Despite a Curie-Weiss temperature ($\Theta_{\rm CW}$) of $-121(1)$ K, experiments have found no signature of magnetic ordering $or$ spin freezing down to $T^*\approx0.5$ K. Using density functional theory, we find that the compound is well described by a Heisenberg model with exchange parameters up to third nearest neighbors. The analysis of this model via the pseudofermion functional renormalization group method reveals paramagnetic behavior down to a temperature of at least $T=|\Theta_{\rm CW}|/100$, in agreement with the experimental findings hinting at a possible three-dimensional quantum spin liquid. The spin susceptibility profile in reciprocal space shows momentum-dependent features forming a "gearwheel" pattern, characterizing what may be viewed as a molten version of a chiral noncoplanar incommensurate spiral order under the action of quantum fluctuations. Our calculated reciprocal space susceptibility maps provide benchmarks for future neutron scattering experiments on single crystals of Lu$_2$Mo$_2$O$_5$N$_2$.Comment: Published version. Main paper (6 pages, 3 figures) + Supplemental Material (4 pages, 3 figures, 1 table

TiOCl, an orbital-ordered system?

We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to clarify the concept of orbital ordering in this material. An analysis of the electronic structure of slightly distorted structures according to the phononic modes allowed in this material suggests that this system is subject to large orbital fluctuations driven by the electron-phonon coupling. Based on these results, we propose a microscopic explanation of the behavior of TiOCl near the phase transition to a spin-gapped system.Comment: Some figures are compressed, for higher quality please contact the author