相关论文: Ab initio determination of an extended Heisenberg …
A series of accurate ab initio calculations on Cu_pO-q finite clusters, properly embedded on the Madelung potential of the infinite lattice, have been performed in order to determine the local effective interactions in the CuO_2 planes of…
Sr$_2$CuTeO$_6$ presents an opportunity for exploring low-dimensional magnetism on a square lattice of $S=1/2$ Cu$^{2+}$ ions. We employ ab initio multi-reference configuration interaction calculations to unravel the Cu$^{2+}$ electronic…
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
Magnetic properties of AMoOPO$_4$Cl (A = K, Rb) with Mo$^{5+}$ ions in the 4$d^1$ electronic configuration are investigated by magnetization, heat capacity and NMR measurements on single crystals, combined with powder neutron diffraction…
Herbertsmithite (ZnCu3(OH)6Cl2) is often discussed as the best realization of the highly frustrated antiferromagnetic kagome lattice known so far. We employ density functional theory calculations to determine eight exchange coupling…
We have studied the two-dimensional S=1/2 square-lattice antiferromagnet $Cu(pz)_2(ClO_4)_2$ using inelastic neutron scattering and series expansion calculations. We show that the presence of antiferromagnetic next-nearest neighbor…
The variational study of the ground state of the spin$-1/2$ anisotropic Heisenberg antiferromagnet has been revisited on a square lattice by improving and correcting past numerical results found in Sol. State. Comm. 165, 33 (2013). The…
The magnetic excitations of the square-lattice spin-1/2 antiferromagnet and high-Tc parent La2CuO4 are determined using high-resolution inelastic neutron scattering. Sharp spin waves with absolute intensities in agreement with theory…
The magnetic Hamiltonian of the Heisenberg quantum antiferromagnet SrCuTe$_{2}$O$_{6}$ is studied by inelastic neutron scattering technique on powder and single crystalline samples above and below the magnetic transition temperatures at 8 K…
The magnetic structure of the double perovskite compound Sr$_2$CuTeO$_6$ was determined from neutron powder diffraction data. This material is magnetically described as an $S\,{=}\,1/2$ quasi-two-dimensional square-lattice Heisenberg model…
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…
The magnetic phase diagram and the thermodynamic properties of a square lattice containing antiferromagnetically coupled spin-1/2 triangles are studied. A Heisenberg Hamiltonian with three strong intra-triangle exchange coupling constants…
We report the crystal growth and structural and magnetic properties of quasi two-dimensional $S=1/2$ quantum magnet Cu[C$_6$H$_2$(COO)$_4$][H$_3$N-(CH$_2$)$_2$-NH$_3$]$\cdot$3H$_2$O. It is found to crystallize in a monoclinic structure with…
We report detailed neutron scattering studies on Ba$_2$Cu$_3$O$_4$Cl$_2$. The compound consists of two interpenetrating sublattices of Cu, labeled as Cu$_{\rm A}$ and Cu$_{\rm B}$, each of which forms a square-lattice Heisenberg…
The electronic and magnetic properties of K$_{2}$CuP$_{2}$O$_{7}$ were investigated by means of susceptibility, specific heat and $^{31}$P nuclear magnetic resonance (NMR) measurements and by LDA band structure calculations. The temperature…
By means of resonant inelastic x-ray scattering at the Cu L$_3$ edge, we measured the spin wave dispersion along $\langle$100$\rangle$ and $\langle$110$\rangle$ in the undoped cuprate Ca$_2$CuO$_2$Cl$_2$. The data yields a reliable estimate…
Motivated by the magnetically-driven high-temperature ferroelectric behavior of CuO and the subsequent theoretical efforts to understand this intriguing phenomenon, we study a spin model on a two-dimensional square lattice which possesses…
Many microscopic models with the interaction between the next-nearest neighbours as a key parameter for cuprate physics have inspired us to study the diagonal superexchange interaction in a CuO$_2$ layer. Our investigation shows that models…
We have explored the magnetic excitation spectrum of the S=1/2 square lattice Heisenberg antiferromagnet, K2V3O8 using both triple-axis and time-of-flight inelastic neutron scattering. The long-wavelength spin waves are consistent with the…