相关论文: Electronic structure of spin 1/2 Heisenberg antife…
Magnetic properties of the antiferromagnet Zn$_{0.15}$Cu$_{1.85}$V$_2$O$_7$ (ZnCVO) have been thoroughly investigated on powder and single-crystal samples. The crystal structure determination using powder x-ray and neutron diffraction…
Here we have performed detailed first principles calculations for the electronic structure and magnetic properties of Ba$_6$Cr$_2$S$_{10}$ to study the origin of the anti-ferromagnetic exchange interaction between spins on Cr ions for the…
Inelastic neutron scattering is used to study transverse-polarized magnetic excitations in the quasi-one-dimensional S=1/2 antiferromagnet BaCu_2Si_2O_7, where the saturation value for the N\'eel order parameter is $m_0=0.12 \mu_{\rm B}$…
Co-based honeycomb magnets have been actively studied recently for the potential realization of emergent quantum magnetism therein such as the Kitaev spin liquid. Here we employ density functional and dynamical mean-field theory methods to…
The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…
To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based…
We report single crystal growth and magnetic susceptibility and neutron diffraction studies of the S=1/2 quasi-1D antiferromagnet CaCu2O3. The structure of this material is similar to that of the prototype two-leg spin-ladder compound…
Cu(pyz)(NO3)2 is a quasi one-dimensional molecular antiferromagnet that exhibits three dimensional long-range magnetic order below TN=110 mK due to the presence of weak inter-chain exchange couplings. Here we compare calculations of the…
Based on the microscopic model including strong spin-orbit coupling, on-site Coulomb and Hund's interactions, as well as crystal field effects, we have investigated magnetic and optical properties of Sr2IrO4. Taking into account all…
The unusual magnetic properties of a novel low-dimensional quantum ferrimagnet Cu$_2$Fe$_2$Ge$_4$O$_{13}$ are studied using bulk methods, neutron diffraction and inelastic neutron scattering. It is shown that this material can be described…
Materials that exhibit both strong spin orbit coupling and electron correlation effects are predicted to host numerous new electronic states. One prominent example is the Jeff =1/2 Mott state in Sr2IrO4, where introducing carriers is…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
Motivated by recent experiments exploring the spin-orbit-coupled magnetism in $4d$- and $5d$-band transition metal oxides, we study magnetic interactions in Ir- and Rh-based compounds. In these systems, the comparable strength of spin-orbit…
The quantum spin liquid states as a natural ground state of the Kitaev model has led to a quest for new materials candidates hosting Kitaev physics. Yet, there are very few material candidates in this category. Using a combination of $ab$…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
Hybrid density functional calculations are performed for a variety of systems containing d9 ions (Cu2+, Ag2+), and exhibiting quasi-one-dimensional magnetic properties. In particular we study fluorides containing these ions in a rarely…
Detailed experiments on single-crystal (VO)_2P_2O_7 continue to reveal new and unexpected features. We show that a model composed of two, independent planes of spin chains with frustrated magnetic coupling is consistent with nuclear…
We start from an effective Hamiltonian for Ru ions in a square lattice, which includes the on-site interactions between t_2g orbitals derived from Coulomb repulsion, and a tetragonal crystal-field splitting. Using perturbation theory in the…