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D. I. Khomskii

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

At least 73 records · Page 4Linked to original sources
arXiv2014

Orbital structure and magnetic ordering in stoichiometric and doped crednerite CuMnO2

The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by ab-initio band-structure calculations, which were performed within the GGA+U approximation. The exchange interaction parameters for the Heisenberg model within the Mn-planes and between the Mn-planes were estimated. We explain the observed in-plane magnetic structure by the dominant mechanism of the direct d-d exchange between neighboring Mn ions. The superexchange via O ions, with 90 degree Mn-O-Mn bonds, plays less important role for the in-plane exchange. The interlayer coupling is largely dominated by one exchange path between the half-filled 3z^2-r^2 orbitals of Mn3+. The change of interlayer coupling from antiferromagnetic in pure CuMnO2 to ferromagnetic in doped material is also explained by our calculations.

cond-mat.str-el↗
arXiv2013

Magnetic monopoles and unusual transport effects in magnetoelectrics

It is argued that in magnetoelectrics with diagonal magnetoelectric coupling there should be a monopole-like distribution of magnetization around electric charge. It may lead to nontrivial transport properties of such materials, to understand which the picture of magnetic monopoles attached to electric charges may be very useful.

cond-mat.str-el↗
arXiv2012

Ferroelectricity at the Néel Temperature of Chromium in Rare-earth Orthochromites: Interplay of Rare-earth and Cr Magnetism

We report ferroelectricity with fairly large spontaneous polarization (P ~ 0.2 - 0.8 \muC/cm2) below the Néel temperature of chromium (TNCr) in weakly ferromagnetic rare-earth orthochromites, RCrO3 (R=rare-earth) only when the rare-earth ion is magnetic. Intriguingly, the ferroelectricity in ErCrO3 (TC = 133 K) disappears at a spin-reorientation (Morin) transition (TSR ~ 22 K) below which the weak ferromagnetism associated with the Cr-sublattice also disappears, demonstrating the crucial role of weak ferromagnetism in inducing ferroelectricity. Further, the ferroelectric polarization (P) could be reversed by reversing the spontaneous magnetization (M) by changing the polarity of magnetic field, indicating a strong magnetoelectric effect. We suggest that the ferroelectricity occurs in RCrO3, due to the combined effect of poling field that breaks the symmetry and the exchange field on R-ion from Cr-sublattice stabilizes the polar state. We propose that a similar mechanism could work in the isostructural rare-earth orthoferrites, RFeO3 as well.

cond-mat.mtrl-sci↗
arXiv2012

Field-induced Polar Order at the Néel Temperature of Chromium in Rare-earth Orthochromites: Interplay of Rare-earth and Cr Magnetism

We report field-induced switchable polarization (P = 0.2 ~ 0.8 microC/cm2) below the Néel temperature of chromium (TN Cr) in weakly ferromagnetic rareearth orthochromites, RCrO3 (R=rareearth) but only when the rareearth ion is magnetic. Intriguingly, the polarization in ErCrO3 (TC ~ 133 K) disappears at a spin reorientation (Morin) transition (TSR ~ 22 K) below which the weak ferromagnetism associated with the Cr sublattice also disappears, demonstrating the crucial role of weak ferromagnetism in inducing the polar order. Further, the polarization (P) is strongly influenced by applied magnetic field, indicating a strong magneto electric effect. We suggest that the polar order occurs in RCrO3, due to the combined effect of poling field that breaks the symmetry and the exchange field on R ion from Cr sublattice stabilizes the polar state. We propose that a similar mechanism could work in the isostructural rareearth orthoferrites, RFeO3 as well.

cond-mat.mtrl-sci↗
arXiv2012

Unusual magnetism of layered chromium sulfides MCrS2 (M=Li, Na, K, Ag, and Au)

MCrS2 compounds (M=Li, Na, K, Cu, Ag, and Au) with triangular Cr layers show large variety of magnetic ground states ranging from 120-degree antiferromagnetic order of Cr spins in LiCrS2 to double stripes in AgCrS2, helimagnetic order in NaCrS2, and, finally, ferromagnetic Cr layers in KCrS2. On the base of ab-initio band structure calculations and an analysis of various contributions to exchange interactions between Cr spins we explain this tendency as originating from a competition between antiferromagnetic direct nearest-neighbor d-d exchange and ferromagnetic superexchange via S p states which leads to the change of the sign of the nearest neighbor interaction depending on the radius of a M ion. It is shown that other important interactions are the third-neighbor interaction in a layer and interlayer exchange. We suggest that strong magneto-elastic coupling is most probably responsible for multiferroic properties of at least one material of this family, namely, AgCrS2.

cond-mat.mtrl-sci↗
arXiv2012

Na2IrO3 as a molecular orbital crystal

Contrary to previous studies that classify Na2IrO3 as a realization of the Heisenberg-Kitaev model with dominant spin-orbit coupling, we show that this system represents a highly unusual case in which the electronic structure is dominated by the formation of quasi-molecular orbitals (QMOs), with substantial quenching of the orbital moments. The QMOs consist of six atomic orbitals on an Ir hexagon, but each Ir atom belongs to three different QMOs. The concept of such QMOs in solids invokes very different physics compared to the models considered previously. Employing density functional theory calculations and model considerations we find that both the insulating behavior and the experimentally observed zigzag antiferromagnetism in Na2IrO3 naturally follow from the QMO model.

cond-mat.str-el↗
arXiv2012

Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10

The magnetic and electronic properties of Ba$_4$Ru$_3$O$_{10}$ were investigated by the ab-initio and model calculations. It is shown that nonmagnetic ground state of the one-third Ru$^{4+}$ ions is not due to the correlation effects. It is rather caused by the charge disproportionation between crystallographically different Ru and the molecular orbital formation in the Ru's trimer.

cond-mat.str-el↗
arXiv2012

Electric dipoles on magnetic monopoles in spin ice

The close connection of electricity and magnetism is one of the cornerstones of modern physics. This connection plays crucial role from the fundamental point of view and in practical applications, including spintronics and multiferroic materials. A breakthrough was a recent proposal that in magnetic materials called spin ice the elementary excitations have a magnetic charge and behave as magnetic monopoles. I show that, besides magnetic charge, there should be an electric dipole attached to each magnetic monopole. This opens new possibilities to study and to control such monopoles by electric field. Thus the electric--magnetic analogy goes even further than usually assumed: whereas electrons have electric charge and magnetic dipole (spin), magnetic monopoles in spin ice, while having magnetic charge, also have electric dipole.

cond-mat.str-el↗
arXiv2012

Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2

With the use of the density function calculations we show that the actual crystal structure of Cs$_2$CuCl$_2$Br$_2$ should contain elongated in the $ab-$plane CuCl$_4$Br$_2$ octahedra, in contrast to the experimentally observed compression in $c-$direction. We also predict that the spins on Cu$^{2+}$ ions should be ferromagnetically ordered in $ab-$plane, while the exchange interaction along $c-$direction is small and its sign is uncertain.

cond-mat.str-el↗
arXiv2011

Peierls Mechanism of the Metal-Insulator Transition in Ferromagnetic Hollandite K2Cr8O16

Synchrotron X-ray diffraction experiment shows that the metal-insulator transition occurring in a ferromagnetic state of a hollandite K$_2$Cr$_8$O$_{16}$ is accompanied by a structural distortion from the tetragonal $I4/m$ to monoclinic $P112_{1}/a$ phase with a $\sqrt{2}\times\sqrt{2}\times 1$ supercell. Detailed electronic structure calculations demonstrate that the metal-insulator transition is caused by a Peierls instability in the quasi-one-dimensional column structure made of four coupled Cr-O chains running in the $c$-direction, leading to the formation of tetramers of Cr ions below the transition temperature. This furnishes a rare example of the Peierls transition of fully spin-polarized electron systems.

cond-mat.str-el↗
arXiv2011

Electronic structure of V$_4$O$_7$: charge ordering, metal-insulator transition and magnetism

The low and high-temperature phases of V$_4$O$_7$ have been studied by \textit{ab initio} calculations. At high temperature, all V atoms are electronically equivalent and the material is metallic. Charge and orbital ordering, associated with the distortions in the V pseudo-rutile chains, occur below the metal-insulator transition. Orbital ordering in the low-temperature phase, different in V$^{3+}$ and V$^{4+}$ chains, allows to explain the distortion pattern in the insulating phase of V$_4$O$_7$. The in-chain magnetic couplings in the low-temperature phase turn out to be antiferromagnetic, but very different in the various V$^{4+}$ and V$^{3+}$ bonds. The V$^{4+}$ dimers formed below the transition temperature form spin singlets, but V$^{3+}$ ions, despite dimerization, apparently participate in magnetic ordering.

cond-mat.str-el↗
arXiv2011

Crystal field splitting in correlated systems with the negative charge-transfer gap

Special features of the crystal field splitting of $d-$levels in the transition metal compounds with the small or negative charge-transfer gap $Δ_{CT}$ are considered. We show that in this case the Coulomb term and the covalent contribution to the $t_{2g} - e_g$ splitting have different signs. In order to check the theoretical predictions we carried out the ab-initio band structure calculations for Cs$_2$Au$_2$Cl$_6$, in which the charge-transfer gap is negative, so that the $d-$electrons predominantly occupy low-lying bonding states. For these states the $e_g$-levels lie below $t_{2g}$ ones, which demonstrates that at least in this case the influence of the $p-d$ covalency on the total value of the crystal field splitting is stronger than the Coulomb interaction (which would lead to the opposite level order). We also show that the states in conduction band are made predominantly of $p-$states of ligands (Cl), with small admixture of $d-$states of Au.

cond-mat.mtrl-sci↗
arXiv2011

Orbital order in La0.5Sr1.5MnO4: beyond a common local Jahn-Teller picture

The standard way to find the orbital occupation of Jahn-Teller (JT) ions is to use structural data, with the assumption of a one-to-one correspondence between the orbital occupation and the associated JT distortion, e.g. in O6 octahedron. We show, however, that this approach in principle does not work for layered systems. Specifically, using the layered manganite La0.5Sr1.5MnO4 as an example, we found from our x-ray absorption measurements and theoretical calculations, that the type of orbital ordering strongly contradicts the standard local distortion approach for the Mn3+O6 octahedra, and that the generally ignored long-range crystal field effect and anisotropic hopping integrals are actually crucial to determine the orbital occupation. Our findings may open a pathway to control of the orbital state in multilayer systems and thus of their physical properties.

cond-mat.str-el↗
arXiv2011

Novel electronic states close to Mott transition in low-dimensional and frustrated systems

Recent studies demonstrated that there may appear different novel states in correlated systems close to localized-itinerant crossover. Especially favourable conditions for that are met in low-dimensional and in frustrated systems. In this paper I discuss on concrete examples some of such novel states. In particular, for some spinels and triangular systems there appears a "partial Mott transition", in which first some finite clusters (dimers, trimes, tetramers, heptamers) go over to the itinerant regime, and the real bulk Mott transition occurs only later. Also some other specific possibilities in this crossover regime are shortly discussed, such as spin-Peierls-Peierls transition in TiOCl, spontaneous charge disproportionation in some cases, etc.

cond-mat.str-el↗
arXiv2010

CdV2O4: A rare example of a collinear multiferroic spinel

By studying the dielectric properties of the geometrically frustrated spinel CdV2O4, we observe ferroelectricity developing at the transition into the collinear antiferromagnetic ground state. In this multiferroic spinel, ferroelectricity is driven by local magnetostriction and not by the more common scenario of spiral magnetism. The experimental findings are corroborated by ab-initio calculations of the electric polarization and the underlying spin and orbital order. The results point towards a charge rearrangement due to dimerization, where electronic correlations and the proximity to the insulator-metal transition play an important role.

cond-mat.str-el↗
arXiv2010

Superconductivity in SnO: a Nonmagnetic Analog to Fe-based Superconductors?

We found that under pressure SnO with alpha-PbO structure, the same structure as in many Fe-based superconductors, e.g. beta-FeSe, undergoes a transition to a superconducting state for p > 6 GPa with a maximum Tc of 1.4 K at p = 9.3 GPa. The pressure dependence of Tc reveals a dome-like shape and superconductivity disappears for p > 16 GPa. It is further shown from band structure calculations that SnO under pressure exhibits a Fermi surface topology similar to that reported for some Fe-based superconductors and that the nesting between the hole and electron pockets correlates with the change of Tc as a function of pressure.

cond-mat.supr-con↗
arXiv2010

Relationship between orbital structure and lattice distortions: CE phase of manganites, revisited

Analyzing the orbital structure and lattice distortions in the CE phase of half-doped manganites, we demonstrate that the usual approach directly relating the orbital occupation of Jahn-Teller ions to the displacements of neighboring ligands may be misleading. For the correct identification of orbital structure, it is necessary to take self-consistently into account the electron-lattice interactions, kinetic energy of charge carriers, and crystal-field effects. In certain situations, e.g. in the CE phase of single-layered manganite La$_{0.5}$Sr$_{1.5}$MnO$_4$, the type of orbital ordering strongly deviates from that, which one would deduce from the local lattice distortions.

cond-mat.str-el↗