arXiv subjects

R. Hayn

Publications and source records attributed to R. Hayn.

46 records · Page 3Linked to original sources

arXiv2000

Theory of magnetic order in the three-dimensional spatially anisotropic Heisenberg model

A spin-rotation-invariant Green's-function theory of long-range and short-range order (SRO) in the $S=1/2$ antiferromagnetic Heisenberg model with spatially anisotropic couplings on a simple cubic lattice is presented. The staggered magnetization, the two-spin correlation functions, the correlation leng spin-rotation-invariant Green's-function theory of long-range and short-range order (SRO) in the $S=1/2$ antiferromagnetic Heisenberg model with spatially anisotropic couplings on a simple cubic lattice is presented. The staggered magnetization, the two-spin correlation functions, the correlation lengths, and the static spin susceptibility are calculated self-consistently over the whole temperature region, where the effects of spatial anisotropy are explored. As compared with previous spin-wave approaches, the Néel temperature is reduced by the improved description of SRO. The maximum in the temperature dependence of the uniform static susceptibility is shifted with anisotropy and is ascribed to the decrease of SRO with increasing temperature. Comparing the theory with experimental data for the magnetization and correlation length of La$_2$CuO$_4$, a good agreement in the temperature dependences is obtained.

cond-mat.str-el↗

arXiv1999

Direct exchange in the edge-sharing spin-1/2 compound MgVO_3

Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic solutions being by 0.22 eV per formula unit lower than the paramagnetic one. The orbital analysis of the narrow band crossing the Fermi level in the paramagnetic solution reveals that the band has almost pure vanadium 3d character, the lobes of the relevant d-orbitals at the neighboring in-chain sites being directed towards each other, which suggests direct exchange. The tight-binding analysis of the band confirms the strong exchange transfer between neighboring in-chain V-ions. Besides, some additional superexchange transfer terms are found, which give rise both to in-plane coupling between the chains and to frustration, the dominant frustration occuring due to the interchain interaction.

cond-mat↗

arXiv1999

Anisotropic superexchange of a 90 degree Cu-O-Cu bond

The magnetic anisotropy af a rectangular Cu-O-Cu bond is investigated in second order of the spin-orbit interaction. Such a bond is characteristic for cuprates having edge sharing CuO_2 chains, and exists also in the Cu_3O_4 plane or in ladder compounds. For a ferromagnetic coupling between the copper spins an easy axis is found perpendicular to the copper oxygen plaquettes in agreement with the experimental spin structure of Li_2CuO_2. In addition, a pseudo-dipolar interaction is derived. Its estimation in the case of the Cu_3O_4 plane (which is present for instance in Ba_2Cu_3O_4Cl_2 or Sr_2Cu_3O_4Cl_2) gives a value which is however two orders of magnitude smaller than the usual dipole-dipole interaction.

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↗

arXiv1998

Spin polaron damping in the spin-fermion model for cuprate superconductors

A self-consistent, spin rotational invariant Green's function procedure has been developed to calculate the spectral function of carrier excitations in the spin-fermion model for the CuO2 plane. We start from the mean field description of a spin polaron in the Mori-Zwanzig projection method. In order to determine the spin polaron lifetime in the self-consistent Born approximation, the self-energy is expressed by an irreducible Green's function. Both, spin polaron and bare hole spectral functions are calculated. The numerical results show a well pronounced quasiparticle peak near the bottom of the dispersion at (pi/2,pi/2), the absence of the quasiparticle at the Gamma-point, a rather large damping away from the minimum and an asymmetry of the spectral function with respect to the antiferromagnetic Brillouin zone. These findings are in qualitative agreement with photoemission data for undoped cuprates. The direct oxygen-oxygen hopping is responsible for a more isotropic minimum at (pi/2,pi/2).

cond-mat↗

arXiv1997

Magnetic model for Ba_2Cu_3O_4Cl_2

Ba_2Cu_3O_4Cl_2 consists of two types of copper atoms, Cu(A) and Cu(B). We study the corresponding Heisenberg model with three antiferromagnetic couplings, J_AA, J_BB and J_AB. We find interesting frustration effects due to the coupling J_AB.

cond-mat.stat-mech↗

arXiv1997

Grassmann Variables and Exact Solutions for Two-Dimensional Dimer Models

We discuss some aspects of a new noncombinatorial fermionic approach to the two-dimensional dimer problem in statistical mechanics based on the integration over anticommuting Grassmann variables and factorization ideas for dimer density matrix. The dimer partition function can be expressed as a Gaussian fermionic integral. For regular lattices, the analytic solution then follows by passing to the momentum space for fermions.

cond-mat.stat-mech↗

arXiv1997

Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.

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↗

arXiv1996

Non-rigid hole band in the extended t-J model

The dispersion of one hole in an extended $t$-$J$ model with additional hopping terms to second and third nearest neighbours and a frustration term in the exchange part has been investigated. Two methods, a Green's function projection technique describing a magnetic polaron of minimal size and the exact diagonalization of a $4*4$ lattice, have been applied, showing reasonable agreement among each other. Using additional hopping integrals which are characteristic for the CuO$_2$ plane in cuprates we find in the nonfrustrated case an isotropic minimum of the dispersion at the point $(π/2,π/2)$ in $k$-space in good coincidence with recent angle-resolved photoemission results for the insulating compound Sr$_2$CuO$_2$Cl$_2$. Including frustration or finite temperature which shall simulate the effect of doping, the dispersion is drastically changed such that a flat region and an extended saddle point may be observed between $(π/2,0)$ and $(π,0)$ in agreement with experimental results for the optimally doped cuprates.

cond-mat↗