What is the true charge transfer gap in parent insulating cuprates?

A large body of experimental data point towards a charge transfer instability of parent insulating cuprates to be their unique property. We argue that the true charge transfer gap in these compounds is as small as 0.4-0.5\,eV rather than 1.5-2.0\,eV as usually derived from the optical gap measurements. In fact we deal with a competition of the conventional (3d$^9$) ground state and a charge transfer (CT) state with formation of electron-hole dimers which evolves under doping to an unconventional bosonic system. Our conjecture does provide an unified standpoint on the main experimental findings for parent cuprates including linear and nonlinear optical, Raman, photoemission, photoabsorption, and transport properties anyhow related with the CT excitations. In addition we suggest a scenario for the evolution of the CuO$_2$ planes in the CT unstable cuprates under a nonisovalent doping.Comment: 13 pages, 5 figures, submitted to PR

Non collinear magnetism and single ion anisotropy in multiferroic perovskites

The link between the crystal distortions of the perovskite structure and the magnetic exchange interaction, the single-ion anisotropy (SIA) and the Dzyaloshinsky-Moriya (DM) interaction are investigated by means of density-functional calculations. Using BiFeO$_3$ and LaFeO$_3$ as model systems, we quantify the relationship between the oxygen octahedra rotations, the ferroelectricity and the weak ferromagnetism (wFM). We recover the fact that the wFM is due to the DM interaction induced by the oxygen octahedra rotations. We find a simple relationship between the wFM, the oxygen rotation amplitude and the ratio between the DM vector and the exchange parameter such as the wFM increases with the oxygen octahedra rotation when the SIA does not compete with the DM forces induced on the spins. Unexpectedly, we also find that, in spite of the $d^5$ electronic configuration of Fe$^{3+}$, the SIA is very large in some structures and is surprisingly strongly sensitive to the chemistry of the $A$-site cation of the $A$BO$_3$ perovskite. In the ground $R3c$ state phase we show that the SIA shape induced by the ferroelectricity and the oxygen octahedra rotations are in competition such as it is possible to tune the wFM "on" and "off" through the relative size of the two types of distortion

Microscopic mechanisms of spin-dependent electric polarization in 3d oxides

We present a short critical overview of different microscopic models for nonrelativistic and relativistic magnetoelectric coupling including the so-called "spin current scenario", ab-initio calculations, and several recent microscopic approaches to a spin-dependent electric polarization in 3d oxides.Comment: 8 pages, 3 figure

Dzyaloshinsky-Moriya antisymmetric exchange coupling in cuprates: Oxygen effects

We revisit a problem of Dzyaloshinsky-Moriya antisymmetric exchange coupling for a single bond in cuprates specifying the local spin-orbital contributions to Dzyaloshinsky vector focusing on the oxygen term. The Dzyaloshinsky vector and respective weak ferromagnetic moment is shown to be a superposition of comparable and, sometimes, competing local Cu and O contributions. The intermediate oxygen $^{17}$O Knight shift is shown to be an effective tool to inspect the effects of Dzyaloshinsky-Moriya coupling in an external magnetic field. We predict the effect of $strong$ oxygen weak antiferromagnetism in edge-shared CuO$_2$ chains due to uncompensated oxygen Dzyaloshinsky vectors. Finally, we revisit the effects of symmetric spin anisotropy, in particular, those directly induced by Dzyaloshinsky-Moriya coupling.Comment: 12 pages, 2 figures, submitted to JET

Nonbonding oxygen holes and spinless scenario of magnetic response in doped cuprates

Both theoretical considerations and experimental data point to a more complicated nature of the valence hole states in doped cuprates than it is predicted by Zhang-Rice model. Actually, we deal with a competition of conventional hybrid Cu 3d-O 2p $b_{1g}\propto d_{x^2 -y^2}$ state and purely oxygen nonbonding state with $e_{u}x,y \propto p_{x,y}$ symmetry. The latter reveals a non-quenched Ising-like orbital moment that gives rise to a novel spinless purely oxygen scenario of the magnetic response in doped cuprates with the oxygen localized orbital magnetic moments of the order of tenths of Bohr magneton. We consider the mechanism of ${}^{63,65}$Cu-O 2p transferred orbital hyperfine interactions due to the mixing of the oxygen O 2p orbitals with Cu 3p semicore orbitals. Quantitative estimates point to a large magnitude of the respective contributions both to local field and electric field gradient, and their correlated character.Comment: 7 pages, 1 figur

Topological phase separation in 2D quantum lattice Bose-Hubbard system away from half-filling

We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological inhomogeneity (defect) such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both localized in domain wall(s), or a {\it topological} CO+BS {\it phase separation}, rather than an uniform mixed CO+BS supersolid phase. Starting from the classical model we predict the properties of the respective quantum system. The long-wavelength behavior of the system is believed to remind that of granular superconductors, CDW materials, Wigner crystals, and multi-skyrmion system akin in a quantum Hall ferromagnetic state of a 2D electron gas. To elucidate the role played by quantum effects and that of the lattice discreteness we have addressed the simplest nanoscopic counterpart of the bubble domain in a checkerboard CO phase of 2D hc-BH square lattice. It is shown that the relative magnitude and symmetry of multi-component order parameter are mainly determined by the sign of the $nn$ and $nnn$ transfer integrals. In general, the topologically inhomogeneous phase of the hc-BH system away from the half-filling can exhibit the signatures both of $s,d$, and $p$ symmetry of the off-diagonal order.Comment: 12 pages, 6 figure

Topological phase separation in 2D hard-core Bose-Hubbard system away from half-filling

We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological defect such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both localized in domain wall(s), or a {\it topological} CO+BS {\it phase separation}, rather than an uniform mixed CO+BS supersolid phase. Starting from the classical model we predict the properties of the respective quantum system. The long-wavelength behavior of the system is believed to remind that of granular superconductors, CDW materials, Wigner crystals, and multi-skyrmion system akin in a quantum Hall ferromagnetic state of a 2D electron gas.Comment: 6 pages, 1 figur

One-Center Charge Transfer Transitions in Manganites

In frames of a rather conventional cluster approach, which combines the crystal field and the ligand field models we have considered different charge transfer (CT) states and O 2p-Mn 3d CT transitions in MnO$_{6}^{9-}$ octahedra. The many-electron dipole transition matrix elements were calculated using the Racah algebra for the cubic point group. Simple "local" approximation allowed to calculate the relative intensity for all dipole-allowed $\pi -\pi$ and $\sigma -\sigma$ CT transitions. We present a self-consistent description of the CT bands in insulating stoichiometric LaMn$^{3+}$O$_3$ compound with the only Mn$^{3+}$ valent state and idealized octahedral MnO$_{6}^{9-}$ centers which allows to substantially correct the current interpretation of the optical spectra. Our analysis shows the multi-band structure of the CT optical response with the weak low-energy edge at 1.7 eV, associated with forbidden $t_{1g}(\pi)-e_{g}$ transition and a series of the weak and strong dipole-allowed high-energy transitions starting from 2.5 and 4.5 eV, respectively, and extending up to nearly 11 eV. The most intensive features are associated with two strong composite bands near $4.6\div 4.7$ eV and $8\div 9$ eV, respectively, resulting from the superposition of the dipole-allowed $\sigma -\sigma$ and $\pi -\pi$ CT transitions. These predictions are in good agreement with experimental spectra. The experimental data point to a strong overscreening of the crystal field parameter $Dq$ in the CT states of MnO$_{6}^{9-}$ centers.Comment: 10 pages, 3 figure

Lattice Distortion and Magnetism of 3d-t2gt_{2g} Perovskite Oxides

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of first-principles electronic structure calculations. First, we derive parameters of the effective Hubbard-type Hamiltonian for the isolated $t_{2g}$ bands using newly developed downfolding method for the kinetic-energy part and a hybrid approach, based on the combination of the random-phase approximation and the constraint local-density approximation, for the screened Coulomb interaction part. Then, we solve the obtained Hamiltonian using a number of techniques, including the mean-field Hartree-Fock (HF) approximation, the second-order perturbation theory for the correlation energy, and a variational superexchange theory. Even though the crystal-field splitting is not particularly large to quench the orbital degrees of freedom, the crystal distortion imposes a severe constraint on the form of the possible orbital states, which favor the formation of the experimentally observed magnetic structures in YTiO$_3$, YVO_, and LaVO$_3$ even at the HF level. Beyond the HF approximation, the correlations effects systematically improve the agreement with the experimental data. Using the same type of approximations we could not reproduce the correct magnetic ground state of LaTiO$_3$. However, we expect that the situation may change by systematically improving the level of approximations for dealing with the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available via e-mai

Crystal Field and Dzyaloshinsky-Moriya Interaction in orbitally ordered La_{0.95}Sr_{0.05}MnO_3: An ESR Study

We present a comprehensive analysis of Dzyaloshinsky-Moriya interaction and crystal-field parameters using the angular dependence of the paramagnetic resonance shift and linewidth in single crystals of La_{0.95}Sr_{0.05}MnO_3 within the orthorhombic Jahn-Teller distorted phase. The Dzyaloshinsky-Moriya interaction (~ 1K) results from the tilting of the MnO_6 octahedra against each other. The crystal-field parameters D and E are found to be of comparable magnitude (~ 1K) with D ~= -E. This indicates a strong mixing of the |3z^2-r^2> and |x^2-y^2> states for the real orbital configuration.Comment: 12 pages, 6 figure