Related papers: Cu-based metalorganic systems: an ab initio study …
Low-energy magnetic excitations in the spin-1/2 chain compound (C$_6$H$_9$N$_2$)CuCl$_3$ [known as (6MAP)CuCl$_3$] are probed by means of tunable-frequency electron spin resonance. Two modes with asymmetric (with respect to the $h\nu=g\mu_B…
We report the microscopic magnetic model for the spin-1/2 Heisenberg system CdCu2(BO3)2, one of the few quantum magnets showing the 1/2-magnetization plateau. Recent neutron diffraction experiments on this compound [M. Hase et al., Phys.…
Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…
We report the design, synthesis, crystal structure, and physical properties of a layered intergrowth compound, Eu$_2$CuMn$_2$P$_3$. The structure of Eu$_2$CuMn$_2$P$_3$ features an alternating arrangement of hexagonal EuCuP block layers and…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…
Heisenberg-type spin-chain materials have been extensively studied over the years, yet not much is known about their behavior in the presence of disorder. Starting from BaCu$_2$Si$_2$O$_7$, a typical spin-1/2 chain system, we investigate a…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
We present a computational study of the layered copper oxychloride [CuCl]LaNb(2)O(7) that has been recently proposed as a spin-1/2 frustrated square lattice compound. Our results evidence an orbitally degenerate ground state for the…
We argue for a recently observed puzzling multiferroic behavior in s=1/2 1D chain cuprate LiCu2O2 with edge-shared arrangement of CuO4 plaquettes and incommensurate spiral spin ordering can be consistently explained if one takes into…
An intact CuO$_2$ plane is widely believed to be a prerequisite for the high-$T_c$ superconductivity in cuprate superconductors. However, an exception may exist in the superconducting Ba$_2$CuO$_{3+\delta}$ materials where CuO chains play a…
The quantum spin-1/2 antiferromagnetic Heisenberg model on a two dimensional triangular lattice geometry with spatial anisotropy is relevant to describe materials like ${\rm Cs_2 Cu Cl_4}$ and organic compounds like…
The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
We present the synthesis and a detail investigation of structural and magnetic properties of polycrystalline [VO(HCOO)$_2\cdot$(H$_2$O)] by means of x-ray diffraction, magnetic susceptibility, high-field magnetization, heat capacity, and…
Permanent magnets containing rare earth elements are essential components for the electrification of society. Ce(Co1-xCux)5 permanent magnets are a model system known for their substantial coercivity, yet the underlying mechanism remains…
Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic…
The spin-1/2 Heisenberg orthogonal-dimer chain is considered within the perturbative strong-coupling approach, which is developed from the exactly solved spin-1/2 Ising-Heisenberg orthogonal-dimer chain with the Heisenberg intradimer and…
We investigate the structural and magnetic properties of the new quantum magnet BaCuTe$_2$O$_6$. This compound is synthesized for the first time in powder and single crystal form. Synchrotron X-ray and neutron diffraction reveal a cubic…