相关论文: Ab initio determination of exchange integrals and …
Ab initio quantum chemical calculations of Heisenberg exchange in linear cuprate antiferromagnets are reported. For Sr2CuO3 I obtain Ja=-119 meV for the intrachain coupling and Jb=-0.28 meV for the interchain coupling. For Ca2CuO3 I find…
Motivated by the geometry of spins in the material CaCu$_2$O$_3$, we study a two-layer, spin-half Heisenberg model, with nearest-neighbor exchange couplings J and \alpha*J along the two axes in the plane and a coupling J_\perp perpendicular…
The N\'eel temperature, $T_{\rm N}$, of quasi-one- and quasi-two-dimensional antiferromagnetic Heisenberg models on a cubic lattice is calculated by Monte Carlo simulations as a function of inter-chain (inter-layer) to intra-chain…
From first principles, we calculate the Heisenberg interactions between neighboring dimers in several compounds within the Et$_{n}$Me$_{4-n}X$[Pd(dmit)$_2$]$_2$ (Et = ethyl, Me = methyl, dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate) family…
We use linked-cluster series expansions, both at T=0 and high temperature, to analyse the phase structure of the spin-$\half$ Heisenberg antiferromagnet with competing first and second-neighbor interactions on the 3-dimensional…
The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions,…
Using a first principles linear response approach, we study the magnetic exchange interactions J for a series of superconducting cuprates. We reproduce the observed spin-wave dispersions together with other experimental trends, and show…
BaMn2As2 is unique among BaT2As2 compounds crystallizing in the body-centered-tetragonal ThCr2Si2 structure, which contain stacked square lattices of 3d transition metal T atoms, since it has an insulating large-moment (3.9 muB/Mn) G-type…
Exact diagonalization calculations of finite antiferromagnetic spin-1 Heisenberg chains at finite temperatures are presented and compared to a recent inelastic neutron scattering experiment for temperatures T up to 7.5 times the intrachain…
We compute the quantum correlation (quantum discord (QD)) and the entanglement (EoF) between nearest neighbor qubits (spin-1/2) in an infinite chain described by the Heisenberg model (XXZ Hamiltonian) at finite temperatures. The chain is in…
Motivated by the recent discovery of superconductivity in doped NdNiO$_2$, we study the magnetic exchange interaction $J$ in layered $d^9$ nickelates from first principles. The mother compounds of the high-$T_{\rm c}$ cuprates belong to the…
We present results of extensive quantum Monte Carlo simulations of the three-dimensional (3D) S=1/2 Heisenberg antiferromagnet. Finite-size scaling of the spin stiffness and the sublattice magnetization gives the critical temperature Tc/J =…
We study the behaviour of the electronic chemical potential in YBa2Cu3O near the superconducting transition using the spin-wave exchange theory of pairing. We find that the experimental value of the jump in the temperature derivative of the…
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…
High-temperature superconductors are nowadays found in great variety and hold technological promise. It is still an unsolved mystery that the critical temperature T_c of the basic cuprates is so high. The answer might well be hidden in a…
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.…
We present a generalized expression for the transfer matrix of finite and infinite one-dimensional spin chains within a magnetic field with spin pair interaction $J/r^p$, where $r\ = 1,2,\ldots,n_v$ is the distance between two spins, $n_v$…
A proper understanding of the mechanism for cuprate superconductivity can emerge only by comparing materials in which physical parameters vary one at a time. Here we present a variety of bulk, resonance, and scattering measurements on the…
The well-known Pavarini et al. [Phys. Rev. Lett. 87, 047003 (2001)] correlation between the critical temperature $T_{c,\,\mathrm{max}}$ and the shape of the Fermi contour of the optimally hole-doped cuprates is explained within the…
The magnetic susceptibility chi and specific heat C versus temperature T of the spin-1/2 antiferromagnetic alternating-exchange (J1 and J2) Heisenberg chain are studied for the entire range 0 \leq alpha \leq 1 of the alternation parameter…