arXiv subjects

D. I. Khomskii

Publications and source records attributed to D. I. Khomskii.

At least 127 records · Page 7Linked to original sources

arXiv2001

Why stripes? Spontaneous formation of inhomogeneous structures due to elastic interactions

We argue that elastic interactions between ions in different valence states can play an essential role in stabilization of stripes(or 2D "sheets")in doped oxides. These interactions are in general long-range and anisotropic (attractive in certain directions and repulsive in others). This can naturally give rise to stripe-like structures in insulating materials. We illustrate this general idea with certain specific examples and show that the situation can be described by the Ising model with anisotropic interactions. The case of anisotropic impurities, relevant e.g. for manganites, is also briefly discussed.

cond-mat.str-el↗

arXiv2000

Orbital polarons and ferromagnetic insulators in manganites

We argue that in lightly hole doped perovskite-type Mn oxides the holes (Mn$^{4+}$ sites) are surrounded by nearest neighbor Mn$^{3+}$ sites in which the occupied $3d$ orbitals have their lobes directed towards the central hole (Mn$^{4+}$) site and with spins coupled ferromagnetically to the central spin. This composite object, which can be viewed as a combined orbital-spin-lattice polaron, is accompanied by the breathing type (Mn$^{4+}$) and Jahn-Teller type (Mn$^{3+}$) local lattice distortions. We present calculations which indicate that for certain doping levels these orbital polarons may crystallize into a charge and orbitally ordered ferromagnetic insulating state.

cond-mat.str-el↗

arXiv2000

Spin-Isospin Model of NaV_2O_5

We argue that in the quarter-filled ladder compound NaV_2O_5 the quasi-one-dimensional spin system is strongly coupled to a low-energy antiferroelectric mode of the excitonic type. This mode results from the interplay between the electron hopping along the rungs of the vanadium two-leg ladders and the Coulomb repulsion between electrons. The charge ordering observed in sodium vanadate at T_c = 34K corresponds to the softening of the antiferroelectric mode. We consider the spin-isospin model, which describes the spin and low-energy charge degrees of freedom in sodium vanadate. Within this model we explain the observed anomalous temperature-dependence of the dielectric susceptibility at T_c and the midinfrared absorption continuum. We identify the broad structure in the low-energy optical absorption spectrum of NaV_2O_5 with the continuum formed by two spinons and one low-energy charge excitation.

cond-mat.str-el↗

arXiv2000

Phase separation in systems with charge ordering

A simple model of charge ordering is considered. It is shown explicitly that at any deviation from half-filling ($n \neq 1/2$) the system is unstable with respect to phase separation into charge ordered regions with $n = 1/2$ and metallic regions with smaller electron or hole density. Possible structure of this phase-separated state (metallic droplets in a charge-ordered matrix)is discussed. The model is extended to account for the strong Hund-rule onsite coupling and the weaker intersite antiferromagnetic exchange. An analysis of this extended model allows us to determine the magnetic structure of the phase-separated state and to reveal the characteristic features of manganites and other substances with charge ordering.

cond-mat.str-el↗

arXiv1999

Charge and orbital ordering in underdoped La1-xSrxMnO3

We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and almost degenerate in energy with a homogeneous ferromagnetic state. The present calculation indicates that a ferromagnetic state with a charge modulation along the c-axis which is consistent with the experiment by Yamada et al. might be responsible for the anomalous behavior around x = 1/8.

cond-mat.str-el↗

arXiv1999

Spin and charge ordering in self-doped Mott insulators

We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type lattice models. It was found that an antiferromagnetic state with charge ordering in oxygen 2p orbitals is favored for relatively large charge-transfer energy and may be relevant for PrNiO$_3$ and NdNiO$_3$. On the other hand, an antiferromagnetic state with charge ordering in transition-metal 3$d$ orbitals tends to be stable for highly negative charge-transfer energy and can be stabilized by the breathing-type lattice distortion; this is probably realized in YNiO$_3$.

cond-mat.str-el↗

arXiv1999

Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3

We have studied the interplay between orbital ordering, Jahn-Teller and GdFeO3-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations. It has been found that the covalency between A-site cations and oxygens causes interaction between the Jahn-Teller and GdFeO3-type distortions. The present calculations explain why the d-type Jahn-Teller distortion and orbital ordering compatible with it are realized in LaMnO3, YVO3 and YTiO3

cond-mat.str-el↗

arXiv1999

Double-exchange model: phase separation versus canted spins

We study the competition between different possible ground states of the double-exchange model with strong ferromagnetic exchange interaction between itinerant electrons and local spins. Both for classical and quantum treatment of the local spins the homogeneous canted state is shown to be unstable against a phase separation. The conditions for the phase separation into the mixture of the antiferromagnetic and ferromagnetic/canted states are given. We also discuss another possible realization of the phase-separated state: ferromagnetic polarons embedded into an antiferromagnetic surrounding. The general picture of a percolated state, which emerges from these considerations, is discussed and compared with results of recent experiments on doped manganaties.

cond-mat.str-el↗

arXiv1999

Exchange interactions and magnetic properties of the layered vanadates CaV2O5, MgV2O5, CaV3O7 and CaV4O9

We have performed ab-initio calculations of exchange couplings in the layered vanadates CaV2O5, MgV2O5, CaV3O7 and CaV4O9. The uniform susceptibility of the Heisenberg model with these exchange couplings is then calculated by quantum Monte Carlo method; it agrees well with the experimental measurements. Based on our results we naturally explain the unusual magnetic properties of these materials, especially the huge difference in spin gap between CaV2O5 and MgV2O5, the unusual long range order in CaV3O7 and the "plaquette resonating valence bond (RVB)" spin gap in CaV4O9.

cond-mat.str-el↗

arXiv1999

Orbital occupation, local spin and exchange interactions in V2O3

We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid. Contrary to the generally accepted assumptions we find that the large on site Coulomb and exchange interactions result in a total local spin of 1 rather than 1/2 and especially an orbital occupation which removes the orbital degeneracies and the freedom for orbital ordering. The calculated exchange interaction parameters lead to a magnetic structure consistent with experiment again without the need of orbital ordering. While the low-temperature monoclinic distortion of the corundum crystal structure produces a very small effect on electronic structure of v2o3, the change of magnetic order leads to drastic differences in band widths and band gaps. The low temperature monoclinic phase clearly favors the experimentally observed magnetic structure, but calculations for corundum crystal structure gave two consistent sets of exchange interaction parameters with nearly degenerate total energies suggesting a kind of frustration in the paramagnetic phase. These results strongly suggest that the phase transitions in V2O3 which is so often quoted as the example of a S=1/2 Mott Hubbard system have a different origin. So back to the drawing board!

cond-mat.mtrl-sci↗

arXiv1998

High frequency dielectric and magnetic anomaly at the phase transition in NaV2O5

We found anomalies in the temperature dependence of the dielectric and the magnetic susceptibiliy of NaV_2O_5 in the microwave and far infrared frequency ranges. The anomalies occur at the phase transition temperature T_c, at which the spin gap opens. The real parts of the dielectric constants epsilon_a and epsilon_c decrease below T_c. The decrease of epsilon_a (except for the narrow region close to T_c) is proportional to the intensity of the x-ray reflection appearing at T_c. The dielectric constant anomaly can be explained by the zigzag charge ordering in the ab-plane appearing below T_c. The anomaly of the microwave magnetic losses is probably related to the coupling between the spin and charge degrees of freedom in vanadium ladders.

cond-mat.str-el↗

arXiv1998

Anomalous thermal conductivity of NaV2O5 as compared to conventional spin-Peierls system CuGeO3

A huge increase of thermal conductivity k is observed at the phase transition in stoichiometric NaV2O5. This anomaly decreases and gradually disappears with deviation from stoichiometry in Na(1-x}V2O5 (x = 0.01, 0.02, 0.03, and 0.04). This behavior is compared with that of pure and Zn-doped CuGeO3 where only modest kinks in the k(T) curves are observed at the spin-Peierls transition. The change of k at critical temperature Tc could be partially attributed to the opening of an energy gap in the magnetic excitation spectrum excluding the scattering of thermal phonons on spin fluctuations. However, the reason for such a strong anomaly in the k(T) may lie not only in the different energy scales of CuGeO3 and NaV2O5, but also in the different character of the phase transition in NaV2O5 which can have largely a structural origin, e.g. connected with the charge ordering.

cond-mat.str-el↗

arXiv1998

Metal-insulator transition induced by 16O -18O oxygen isotope exchange in colossal negative magnetoresistance manganites

The effect of 16O-18O isotope exchange on the electric resistivity was studied for (La(1-y)Pr(y))0.7Ca0.3MnO3 ceramic samples. Depending on y, this mixed perovskite exhibited different types of low-temperature behavior ranging from ferromagnetic metal (FM) to charge ordered (CO) antiferromagnetic insulator. It was found that at y=0.75, the substitution of 16O by 18O results in the reversible transition from a FM to a CO insulator at zero magnetic field. The applied magnetic field (H >= 2 T) transformed the sample with 18O again to the metallic state and caused the increase in the FM transition temperature Tc of the 16O sample. As a result, the isotope shift of Tc at H = 2 T was as high as 63 K. Such unique sensitivity of the system to oxygen isotope exchange, giving rise even to the metal-insulator transition, is discussed in terms of the isotope dependence of the effective electron bandwidth which shifts the balance between the CO and FM phases.

cond-mat.str-el↗

arXiv1998

Spin and orbital excitations in magnetic insulators with Jahn-Teller ions

The elementary excitations of a model Hamiltonian that captures the low energy behavior of a simple two-fold degenerate Hubbard Hamiltonian with Hund's rule coupling, is studied. The phase diagram in the mean-field limit and in a two-site approach reveals a rich variety of phases where both the orbital and the spin degrees of freedom are ordered. We show that besides usual spin waves (magnons) there exist also orbital waves (orbitons) and, most interestingly, in a completely ferromagnetically coupled system, a combined spin-orbital excitation which can be visualized as a bound state of magnons and orbitons. For a completely degenerate system the bound states are found to be the lowest lying elementary excitations, both in one- and two-dimensions. Finally we extend our treatment to almost-degenerate systems. This can serve as an example that the elementary excitations in orbitally degenerate strongly correlated electron systems in general carry both spin and orbital character.

cond-mat.str-el↗

arXiv1997

Orbital polarization in LiVO_2 and NaTiO_2

We present a band structure study of orbital polarization and ordering in the two-dimensional triangular lattice transition metal compounds LiVO_2 and NaTiO_2. It is found that while in NaTiO_2 the degeneracy of t_{2g} orbitals is lifted due to the trigonal symmetry of the crystal and the strong on cite Coulomb interaction, in LiVO_2 orbital degeneracy remains and orbital ordering corresponding to the trimerization of the two-dimensional lattice develops.

cond-mat.str-el↗

arXiv1997

Intermediate-spin state and properties of LaCoO_3

The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in energy we found two intermediate-spin states followed by a high-spin state at significantly higher energy. The calculation results show that Co 3$d$ states of $t_{2g}$ symmetry form narrow bands which could easily localize whilst $e_g$ orbitals, due to their strong hybridization with the oxygen 2$p$ states, form a broad $σ^*$ band. With the increase of temperature which is simulated by the corresponding increase of the lattice parameter, the transition from the low- to intermediate-spin states occurs. This intermediate-spin (occupation $t_{2g}^5e_g^1$) can develop an orbital ordering which can account for the nonmetallic nature of LaCoO$_3$ at 90 K$<$T$<$500 K. Possible explanations of the magnetic behavior and gradual insulating-metal transition are suggested.

cond-mat.str-el↗

arXiv1997

CrO2: a self-doped double exchange ferromagnet

Band structure calculations of CrO2 carried out in the LSDA+U approach reveal a clear picture of the physics behind the metallic ferromagnetic properties. Arguments are presented that the metallic ferromagnetic oxide CrO2 belongs to a class of materials in which magnetic ordering exists due to double exchange (in this respect CrO2 turns out to be similar to the CMR manganates). It is concluded that CrO2 has small or even negative charge transfer gap which can result in self-doping. Certain experiments to check the proposed picture are suggested.

cond-mat.str-el↗

arXiv1996

Origin of spin-gap in CaV$_4$O$_9$: effect of frustration and lattice distortion

We study the origin of spin-gap in recently discovered material CaV$_4$O$_9$. We analyze the spin-$1/2$ Heisenberg model on the $1/5$ depleted square lattice with nearest neighbor (nn) and next nearest neighbor (nnn) interactions, in terms of the singlet and triplet states of the 4-spin plaquettes and 2-spin dimers. Phase diagram of the model is obtained within a linear ``spin-wave"-like approximation, and is shown to agree well with the earlier results of QMC simulations for nn interactions. We further propose that the special lattice structure of CaV$_4$O$_9$ naturally leads to lattice distortions, which enhances the spin-gap via a spin-Peierls mechanism.

cond-mat↗