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

Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t2g-band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions.Comment: 23 pages, 13 figure

Ferromagnetic zigzag chains and properties of the charge ordered perovskite manganites

The low-temperature properties of the so-called ''charge ordered'' state in 50% doped perovskite manganites are described from the viewpoint of the magnetic spin ordering. In these systems, the zigzag antiferromagnetic ordering, combined with the double-exchange physics, effectively divides the whole sample into the one-dimensional ferromagnetic zigzag chains and results in the anisotropy of electronic properties. The electronic structure of one such chain is described by an effective 3$\times$3 Hamiltonian in the basis of Mn($3de_g$) orbitals. We treat this problem analytically and consider the following properties: (i) the nearest-neighbor magnetic interactions; (ii) the distribution of the Mn($3de_g$) and Mn($4p$) states near the Fermi level, and their contribution to the optical conductivity and the resonant x-ray scattering near the Mn $K$-absorption edge. We argue that the anisotropy of magnetic interactions in the double-exchange limit, combined with the isotropic superexchange interactions, readily explains both the local and the global stability of the zigzag antiferromagnetic state. The two-fold degeneracy of $e_g$ levels plays a very important role in the problem and explains the insulating behavior of the zigzag chain, as well as the appearance of the orbital ordering in the double-exchange model. Importantly, however, the charge ordering itself is expected to play only a minor role and is incompatible with the ferromagnetic coupling within the chain. We also discuss possible effects of the Jahn-Teller distortion and compare the tight-binding picture with results of band structure calculations in the local-spin-density approximation.Comment: 35 pages, 8 figure

Coulomb Correlations and Magnetic Anisotropy in ordered L10L1_0 CoPt and FePt alloys

We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin density + Hubbard U approximation (LSDA+U) is shown to provide a consistent picture of the magnetic ground state properties when intra-atomic Coulomb correlations are included for both 3$d$ and 5$d$ elements. Our results demonstrate significant and complex contribution of correlation effects to large MAE of these material.Comment: revised version; 4 pages, 2 figure

Surface Magnetic Phase Diagram of Tetragonal Manganites

To gain insights into the fundamental and characteristic features of the surface of doped manganites, we constructed a general magnetic phase diagram of La$_{1-x}$Sr$_{x}$MnO$_3$ (001) surfaces in the plane spanned by $x$ and the bulk tetragonal distortion $c/a$, from the first-principles calculations. We found that the surfaces are quite different from the bulk in the sense that both the (La, Sr)O and MnO$_2$ terminated surfaces show strong tendency toward antiferromagnetism (A-type and C-type respectively). The basic physics governing the phase diagram can be understood in terms of the surface orbital polarizations. It is also found that the strong surface segregation of Sr atoms is mostly caused by the electrostatic interaction and will further enhance the tendency to surface antiferromagnetism.Comment: 3 figure

Magnon Broadening Effect by Magnon-Phonon Interaction in Colossal Magnetoresistance Manganites

In order to study the magnetic excitation behaviors in colossal magnetoresistance manganites, a magnon-phonon interacting system is investigated. Sudden broadening of magnon linewidth is obtained when a magnon branch crosses over an optical phonon branch. Onset of the broadening is approximately determined by the magnon density of states. Anomalous magnon damping at the brillouine zone boundary observed in low Curie temperature manganites is explained.Comment: 4 pages incl. 4 figs. New e-mail: [email protected]

QED Calculation of E1M1 and E1E2 Transition Probabilities in One-Electron Ions with Arbitrary Nuclear Charge

The quantum electrodynamical theory of the two-photon transitions in hydrogenlike ions is presented. The emission probability for 2s1/2 -> 2E1+1s1/2 transitions is calculated and compared to the results of the previous calculations. The emission probabilities 2p12 -> E1E2+1s1/2 and 2p1/2 -> E1M1+1s1/2 are also calculated for the nuclear charge Z values 1-100. This is the first calculation of the two latter probabilities. The results are given in two different gauges.Comment: 14 pages, 4 tables, 1 figur

Anomaly in Spin Excitation Spectrum of Double-Exchange Systems with Randomness

Spin excitation spectrum of the double-exchange model is studied in the presence of randomness. Spin wave approximation in the ground state shows that the randomness significantly modifies the spectrum from the cosine-like one in the pure system to that with anomalies such as broadening, anti-crossing and gap opening. The origin of anomalies is speculated to be modulation of effective ferromagnetic coupling by the Friedel oscillation. These anomalies qualitatively reproduce the spin excitation spectrum in colossal magnetoresistance manganites whose Curie temperatures are relatively low. Our results suggest that randomness control is an important notion to understand effects of the A-site substitution which has previously been understood as the bandwidth control.Comment: 4 pages including 3 figure

Perturbative calculation of the spin-wave dispersion in a disordered double-exchange model

We study the spin-wave dispersion of localized spins in a disordered double-exchange model using the perturbation theory with respect to the strength of the disorder potential. We calculate the dispersion upto the next-leading order, and extensively examine the case of one-dimension. We show that in that case, disorder yields anomalous gapped-like behavior at the Fermi wavenumber of the conduction electrons.Comment: 9 pages, 5 figure

Trophic diversification and parasitic invasion as ecological niche modulators for gut microbiota of whitefish

Introduction: The impact of parasites on gut microbiota of the host is well documented, but the role of the relationship between the parasite and the host in the formation of the microbiota is poorly understood. This study has focused on the influence that trophic behavior and resulting parasitism has on the structure of the microbiome. Methods: Using 16S amplicon sequencing and newly developed methodological approaches, we characterize the gut microbiota of the sympatric pair of whitefish Coregonus lavaretus complex and the associated microbiota of cestodes parasitizing their intestine. The essence of the proposed approaches is, firstly, to use the method of successive washes of the microbiota from the cestode’s surfaces to analyze the degree of bacterial association to the tegument of the parasite. Secondly, to use a method combining the sampling of intestinal content and mucosa with the washout procedure from the mucosa to understand the real structure of the fish gut microbiota. Results and discussion: Our results demonstrate that additional microbial community in the intestine are formed by the parasitic helminths that caused the restructuring of the microbiota in infected fish compared to those uninfected. Using the desorption method in Ringer’s solution, we have demonstrated that Proteocephalus sp. cestodes possess their own microbial community which is put together from “surface” bacteria, and bacteria which are weakly and strongly associated with the tegument, bacteria obtained after treatment of the tegument with detergent, and bacteria obtained after removal of the tegument from the cestodes.info:eu-repo/semantics/publishedVersio