arXiv subjects

H. Eschrig

Publications and source records attributed to H. Eschrig.

17 recordsLinked to original sources

arXiv2009

Tight-binding models for the new iron based superconductor materials

The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic order or superconductivity, a real space description of the electronic structure is required. Here, the bonding situation and the orbital structure of the electronic state are analyzed and minimum tight-binding models quantitatively correctly describing the low-energy electronic structure are provided.

cond-mat.supr-con↗

arXiv2009

Violation of non-interacting $\cal V$-representability of the exact solutions of the Schrödinger equation for a two-electron quantum dot in a homogeneous magnetic field

We have shown by using the exact solutions for the two-electron system in a parabolic confinement and a homogeneous magnetic field [ M.Taut, J Phys.A{\bf 27}, 1045 (1994) ] that both exact densities (charge- and the paramagnetic current density) can be non-interacting $\cal V$-representable (NIVR) only in a few special cases, or equivalently, that an exact Kohn-Sham (KS) system does not always exist. All those states at non-zero $B$ can be NIVR, which are continuously connected to the singlet or triplet ground states at B=0. In more detail, for singlets (total orbital angular momentum $M_L$ is even) both densities can be NIVR if the vorticity of the exact solution vanishes. For $M_L=0$ this is trivially guaranteed because the paramagnetic current density vanishes. The vorticity based on the exact solutions for the higher $|M_L|$ does not vanish, in particular for small r. In the limit $r \to 0$ this can even be shown analytically. For triplets ($M_L$ is odd) and if we assume circular symmetry for the KS system (the same symmetry as the real system) then only the exact states with $|M_L|= 1$ can be NIVR with KS states having angular momenta $m_1=0$ and $|m_2|=1$. Without specification of the symmetry of the KS system the condition for NIVR is that the small-r-exponents of the KS states are 0 and 1.

cond-mat.mes-hall↗

arXiv2009

Valence band and core level photoemission spectros-copy of LaFeAsO$_{1-x}$F$_{x}$

We have investigated the electronic structure of LaFeAsO$_{1-x}$F$_{x}$ (x = 0; 0.1; 0.2) by angle-integrated photoemission spectroscopy and local density approximation (LDA) based band structure calculations. The valence band consists of a low energy peak at E = -0.25 eV and a broad structure around E = -5 eV in qualitative agreement with LDA. From the photon energy dependence of these peaks we conclude that the former derives almost exclusively from Fe 3d states. This constitutes experimental evidence for the strong iron character of the relevant states in a broad window around EF and confirms theoretical predictions.

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↗

arXiv2008

On the electronic structure of electron doped LaOFeAs as seen by X-ray absorption spectroscopy

We investigated the recently found superconductor LaO_{1-x}F_xFeAs by X-ray absorption spectroscopy (XAS). From a comparison of the O K-edge with LDA calculations we find good agreement and are able to explain the structure and changes of the spectra with electron doping. An important result from this edge is a limitation of the Hubbard U to values not significantly larger than 1 eV. From experimental Fe L_2,3-edge spectra and charge transfer multiplet calculations we gain further information on important physical values such as hopping parameters, the charge transfer energy Delta, and the on-site Hubbard U. Furthermore we find the system to be very covalent with a large amount of ligand holes. A shift in the chemical potential is visible in the O K- and Fe L_2,3-edge spectra which emphasizes the importance of band effects in these compounds.

cond-mat.supr-con↗

arXiv2007

Anisotropic quasiparticle renormalization in Na0.73CoO2: role of inter-orbital interactions and magnetic correlations

We report an angular resolved photoemission study of Na0.73CoO2 where it is found that the renormalization of the quasiparticle (QP) dispersion changes dramatically upon a rotation from GM to GK. The comparison of the experimental data to the calculated band structure reveals that the QP-renormalization is most pronounced along the GK-direction, while it is significantly weaker along the GM-direction. We discuss the observed anisotropy in terms of multiorbital effects and point out the relevance of magnetic correlations for the band structure of Na0.73CoO2.

cond-mat.str-el↗

arXiv2005

Stripe correlations in Na$_{0.75}$CoO$_2$

We unambiguously demonstrate, based on high-energy x-ray diffraction data and LDA calculations, that sodium-density stripes are formed in Na0.75CoO2 at low temperatures and rule out the previously proposed Na-ordering models. The LDA calculations prove, that the sodium-density stripes lead to a sizeable dip in the density of the Co-states at the Fermi level, pointing to band structure effects as a driving force for the stripe formation. This indicates that the sodium ordering is connected to stripe-like charge correlations within the CoO2 layers, leading to an astonishing similarity between the doped cuprates and the NaxCoO2 compounds.

cond-mat.supr-con↗

arXiv2003

Density Functional Application to Strongly Correlated Electron Systems

The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the FPLO solver is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn.

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

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

Electronic structure and weak electron-phonon coupling in TaB$_2$

We present electronic structure calculations together with resistivity, susceptibility, and specific heat measurements for TaB$_2$ to search for the recently contradictorily reported superconductivity and to study related normal state properties. We ascribe the absence of superconductivity down to 1.5 K for our TaB$_2$ samples to the generally weak electron phonon coupling derived from comparison of the calculated and measured specific heat constants. For the E$_{2g}$ and the B$_{1g}$ $Γ$ point phonons we derive from the calculated deformation potentials very small electron phonon couplings for these modes, opposite to the strong coupling of the E$_{2g}$ mode in MgB$_2$, probably responsible for its high $T_c$. In comparison to MgB$_2$, we discuss the origin of the quite different features in the density of states and of the Fermi surfaces. The differences are mainly due to the strong hybridization between Ta 5$d$ and B 2$p$ states outside the hexagonal basis plane.

cond-mat.supr-con↗

arXiv2001

The upper critical field problem in MgB2

The upper critical field Hc2(T) for MgB2 is analyzed in terms of single and multi-band Eliashberg models. The relatively high value of Hc2(0) in the range of 14 to 18 Tesla can be understood, if a strongly coupled subgroup of heavy quasiparticles is involved in the superconductivity. The sizable coupling to both low- and high-frequency bosons is essential. This picture is supported by LDA calculations of Fermi velocity distribution over different sheets of the Fermi surface with special emphasis on the hole tubes. The possible origin of anharmonic soft modes is briefly discussed. Similarities and differences with transition metal borocarbides are figured out.

cond-mat.supr-con↗

arXiv2000

Density Functional Theory of Magnetic Systems Revisited

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is obtained: in certain cases (which include half metallic ferromagnets and magnetic insulators) the ground state, and hence the spin density matrix, is invariant for some non-zero range of a shift in uniform magnetic field. In such cases the ground state energy is not a functional of the spin density matrix alone. The energy gap in an insulator or a half metal is shown to be a ground state property of the N-electron system in magnetic DFT.

cond-mat.str-el↗

arXiv2000

The electronic structure of CuSiO3 - a possible candidate for a new inorganic spin-Peierls compound ?

Electronic structure calculations are presented for the well-known CuGeO3 and the recently discovered isostructural CuSiO3 compounds. The magnitude of the dispersion in chain direction is considerably smaller for CuSiO3, whereas the main interchain couplings are rather similar in both compounds. Starting from extended one-band tight-binding models fitted to the bandstructures, the exchange integrals were estimated for both compounds in terms of a spatially anisotropic Heisenberg model. Remarkable frustrating second neighbor couplings are found both for intra- and inter-chain interactions. A magnetic moment of about 0.35 Bohr-magneton is predicted for CuSiO3 in the Neel state.

cond-mat.str-el↗

arXiv2000

On the electronic structure of CaCuO2 and SrCuO2

Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision full-potential bandstructure methods. It is shown that the bandstructure calculations presented by the authors contain several important inconsistencies, which make their main conclusions highly questionable.

cond-mat.str-el↗

arXiv1998

Analysis of the valence band photoemission spectrum of Sr$_2$CuO$_2$Cl$_2$ along the high-symmetry directions

Band structure calculations have been used to identify the different bands contributing to the polarisation-dependent photoemission spectra of the undoped model cuprate Sr$_2$CuO$_2$Cl$_2$ at the high-symmetry points of the CuO$_2$ plane $Γ$, $(π/a,0)$ and $(π/a,π/a)$ and along the high-symmetry directions $Γ- (π/a,π/a)$ and $Γ- (π/a,0)$. Results from calculations within the local density approximation (LDA) have been compared with calculations taking into account the strong electron correlations by LDA+U, with the result that the experimental order of energy levels at the high-symmetry points is better described by the LDA+U calculation than by the simple LDA. All the main peaks in the photoemission spectra at the high symmetry points could be assigned to different Cu 3$d$ and O 2$p$ orbitals which we have classified according to their point symmetries. The dispersions along the high-symmetry directions were compared with an 11-band tight-binding model which was fitted both to the LDA+U band structure calculation and the angle-resolved photoemission data. The mean field treatment successfully describes the oxygen derived bands but shows discrepancies for the copper ones.

cond-mat↗

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↗