相关论文: First principles investigation of exchange interac…
CaV$_2$O$_4$ is a spin-1 antiferromagnet, where the magnetic vanadium ions are arranged on quasi-one-dimensional (1D) zig-zag chains with potentially frustrated antiferromagnetic exchange interactions. High temperature susceptibility and…
Interesting magnetic properties and spin-exchange interactions along various possible pathways in half-integral spin quantum magnetic tetramer system: A$_{2}$PO$_{4}$OH (A = Co, Cu) are investigated. Interplay of structural distortion and…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
A new spin-1/2 quasi-one-dimensional antiferromagnet KCuMoO_4(OH) is prepared by the hydrothermal method. The crystal structures of KCuMoO_4(OH) and the already-known Na-analogue, NaCuMoO_4(OH), are isotypic, comprising chains of Cu^{2+}…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…
Question about the appearance of different magnetic structures in the family of compounds La1-xCaxMnO3,is investigated theoretically. It is supposed that the whole series has GdFeO3 structure type. The problem is considered at absolute zero…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
Aperiodicity and un-conventional rotational symmetries allow quasicrystalline structures to exhibit unprecedented physical and functional properties. In magnetism, artificial ferromagnetic quasicrystals exhibited knee anomalies suggesting…
To reveal the structure-property relationship in quasi-one-dimensional (1D) spin-chain system Ca$_3$ZnMnO$_6$, we present comprehensive results, combining basic physical characterizations such as muon spin relaxation/rotation ($\mu$SR),…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Evidence for the quasi one-dimensional (1D) antiferromagnetism of CuO is presented in a framework of Heisenberg model. We have obtained an experimental absolute value of the paramagnetic spin susceptibility of CuO by subtracting the orbital…
Higher order quantum effects on the magnetic phase diagram induced by four-spin ring exchange on plaquettes are investigated for a two-dimensional quantum antiferromagnet with S=1/2. Spatial anisotropy and frustration are allowed for. Using…
The whole entanglement measure so-called geometric $\Pi_4$ average of tangles and bipartite entanglement of the antiferromagnetic spin-1/2 XXX Heisenberg model on a tetranuclear square cluster with cyclic four-spin interaction are…
First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only…
CuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present detailed characterization of the of the physical properties of CuTeO4 to address this proposal.…
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
We consider the square lattice Heisenberg antiferromagnet with plaquette ring exchange and a finite interlayer coupling leading to a consistent description of the spin-wave excitation spectrum in La2CuO4. The values of the in-plane exchange…
We have used a many-body model Hamiltonian to study the nature of the magnetic ground state of hetero-binuclear complexes involving rare-earth and copper ions. We have taken into account all diagonal repulsions involving the rare-earth 4f…