相关论文: Ab initio determination of an extended Heisenberg …

We present exact diagonalisation calculations for the spin-1/2 nearest neighbour antiferromagnet on the pyrochlore lattice. We study a section of the lattice in the $[111]$ direction and analyse the Hamiltonian of the breathing pyrochlore…

We present evidence that crystalline Sr_2Cu(PO_4)_2 is a nearly perfect one-dimensional (1D) spin-1/2 anti-ferromagnetic Heisenberg model (AHM) chain compound with nearest neighbor only exchange. We undertake a broad theoretical study of…

{\alpha}-CaCr2O4 is a distorted triangular antiferromagnet. The magnetic Cr3+ ions which have spin-3/2 and interact with their nearest neighbors via Heisenberg direct exchange interactions, develop long-range magnetic order below T_N=42.6…

The crystal and magnetic structures of the spin $S$=1 hexamer cluster fedotovite-like A$_{2}$Cu$_{3}$O(SO$_4$)$_3$ (A$_2$=K$_2$, NaK, Na$_2$) were studied by neutron powder diffraction at temperatures 1.6-290 K. The crystal structures in…

We calculate the magnetic interactions between two nearest neighbor substitutional magnetic ions (Co or Mn) in ZnO by means of density functional theory and compare it with the available experimental data. Using the local spin density…

CuSiO_3, isotypic to the spin - Peierls compound CuGeO_3, was discovered recently as a metastable decomposition product of the silicate mineral dioptase, Cu_6Si_6O_{18}\cdot6H_2O. We investigated the physical properties of CuSiO_3 using…

We compute the absorption spectrum for multimagnon excitations assisted by phonons in insulating layered cuprates using exact diagonalization in clusters of up to 32 sites. The resulting line shape is very sensitive to the underlying…

We present a general framework for deriving effective spin Hamiltonians of correlated magnetic systems based on a combination of relativistic ab initio density functional theory calculations (DFT), exact diagonalization of a generalized…

Using the coupled cluster method we study the phase diagram of the spin-1/2 Heisenberg antiferromagnet on a honeycomb lattice with nearest-neighbor exchange coupling $J_{1}>0$ and frustrating next-nearest-neighbor coupling $J_{2} \equiv…

We show that the magnetism of double perovskite AFe_{1/2}M_{1/2}O_3 systems may be described by the Heisenberg model on the simple cubic lattice, where only half of sites are occupied by localized magnetic moments. The nearest-neighbor…

We report a neutron scattering study of the long-wavelength dynamic spin correlations in the model two-dimensional $S=1/2$ square lattice Heisenberg antiferromagnets Sr$_2$CuO$_2$Cl$_2$ and Sr$_2$Cu$_3$O$_4$Cl$_2$. The characteristic energy…

(Sr$_{2}$,Ba$_{2}$)Cu$_{3}$O$_{4}$Cl$_{2}$ are antiferromagnetic insulators which are akin to the parent compounds of the cuprate superconductors but with two distinct magnetic ordering temperatures related to two magnetic Cu$_{I}$ and…

CuCrO2 is a manifestation of a two-dimensional triangular antiferromagnet which exhibits an incommensurate noncollinear magnetic structure similar to a classical 120 degree ordering. Using the inelastic neutron scattering technique, direct…

Spin-1/2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement like the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM…

The entanglement of electronic spin and orbital degrees of freedom is often the precursor to emergent behaviors in condensed matter systems. With considerable spin-orbit coupling strength, the cobalt atom on a honeycomb lattice offers a…

Non-collinear two-dimensional triangular lattice antiferromagnets (2D TLAF) are currently an area of very active research due to their unique magnetic properties, which lead to non-trivial quantum effects that experimentally manifest…

Coupling between spin and lattice degrees of freedom are important in geometrically frustrated magnets where they can lead to degeneracy lifting and novel orders. We show that moderate spin-lattice couplings in triangular and Kagome…

The spin 1/2 Heisenberg model on a square lattice with antiferromagnetic nearest- and next-nearest neighbour interactions (the $J_1$--$J_2$ model) has long been studied as a paradigm of a two-dimensional frustrated quantum magnet. Only very…

We study the magnetically-induced phonon splitting in cubic ACr$_2$O$_4$ (A=Mg, Zn, Cd, Hg) spinels from first principles, and demonstrate that the sign of the splitting, which is experimentally observed to be opposite in CdCr$_2$O$_4$…

Using inelastic neutron scattering technique, we measured the spin wave dispersion over the entire Brillouin zone of room temperature multiferroic BiFeO3 single crystals with magnetic excitations extending to as high as 72.5 meV. The full…