Related papers: Electronically highly cubic conditions for Ru in a…

We study physical properties of a potential candidate for the physical realization of the SU(4) spin-orbital model - layered alpha-ZrCl3. Both DFT and DFT+U+SOC calculations show that this material most probably dimerizes at normal…

The electronic structures of the metallic and insulating phases of Ca(2-x)Sr(x)RuO(4) (0<= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. For x=0 the ground state is an orbitally non-degenerate…

Cubic crystal structure and regular octahedral environment of Ir$^{4+}$ render antifluorite-type K$_2$IrCl$_6$ a model fcc antiferromagnet with a combination of Heisenberg and Kitaev exchange interactions. High-resolution synchrotron powder…

The coexistence of ferromagnetism and superconductivity in RuSr$_2$GdCu$_2$O$_8$ was reported both from experiments (by Tallon et. al.) and first-principles calculations (by Pickett et. al.). Here we report that our first-principles…

$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…

The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…

The pairing symmetry of the newly proposed cobalt high temperature (high-$T_c$) superconductors formed by vertex shared cation-anion tetrahedral complexes is studied by the methods of mean field, random phase approximation (RPA) and…

Strong spin-orbit coupling lifts the degeneracy of t2g orbitals in 5d transition-metal systems, leaving a Kramers doublet and quartet with effective angular momentum of Jeff = 1/2 and 3/2, respectively. These spin-orbit entangled states can…

We have carried out $^{63,65}$Cu NMR spectra measurements in magnetic field up to about 45~T on single crystal of a multiferroic triangular antiferromagnet CuCrO$_2$. The measurements were performed for magnetic fields aligned along the…

Aluminum monofluoride (AlF) is a suitable molecule for laser cooling and trapping. Such experiments require an extensive spectroscopic characterization of the electronic structure. Two of the theoretically predicted higher lying triplet…

The ruthenium halide $\alpha$-RuCl$_{3}$ is a promising candidate for a Kitaev spin liquid. However, the microscopic model describing $\alpha$-RuCl$_{3}$ is still debated partly because of a lack of analogue materials for…

The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…

Resonant x-ray diffraction performed at the $\rm L_{II}$ and $\rm L_{III}$ absorption edges of Ru has been used to investigate the magnetic and orbital ordering in Ca$_2$RuO$_4$ single crystals. A large resonant enhancement due to electric…

The present studies show that long-range magnetic order takes place in RuBr$_3$ at $\approx$ 34 K. The observations of clear oscillations in the muon time spectra demonstrate the presence of well-defined internal fields at the muon sites.…

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…

We have investigated the element specific magnetic characteristics of single-crystal FeCr2S4 using x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). We have found that the Fe L2,3-edge XAS spectra do not…

Quantum spin liquids can arise from Kitaev magnetic interactions, and exhibit fractionalized excitations with the potential for a topological form of quantum computation. This review surveys recent experimental and theoretical progress on…

Topological states of matter such as quantum spin liquids (QSLs) are of great interest because of their remarkable predicted properties including protection of quantum information and the emergence of Majorana fermions. Such QSLs, however,…

Kitaev interactions underlying a quantum spin liquid have been long sought, but experimental data from which their strengths can be determined directly is still lacking. Here, by carrying out inelastic neutron scattering measurements on…

The electronic ground state in many iridate materials is described by a complex wave-function in which spin and orbital angular momenta are entangled due to relativistic spin-orbit coupling (SOC). Such a localized electronic state carries…