arXiv subjects

D. I. Khomskii

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

At least 109 records · Page 6Linked to original sources

arXiv2006

Multiferroics: different ways to combine magnetism and ferroelectricity

Multiferroics - materials which are simultaneously (ferro)magnetic and ferroelectric, and often also ferroelastic, attract now considerable attention, both because of the interesting physics involved and as they promise important practical applications. In this paper I give a survey of microscopic factors determining the coexistence of these properties, and discuss different possible routes to combine them in one material. In particular the role of the occupation of d-states in transition metal perovskites is discussed, possible role of spiral magnetic structures is stressed and the novel mechanism of ferroelectricity in magnetic systems due to combination of site-centred and bond-centred charge ordering is presented. Microscopic nature of multiferroic behaviour in several particular materials, including magnetite Fe3O4, is discussed.

cond-mat.str-el↗

arXiv2005

Nature of magnetism in Ca$_3$Co$_2$O$_6$

We find using LSDA+U band structure calculations that the novel one-dimensional cobaltate Ca$_3$Co$_2$O$_6$ is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spin and the trigonal in the high-spin state. The inclusion of the spin-orbit coupling leads to the occupation of the minority-spin $d_{2}$ orbital for the unusually coordinated trigonal Co, producing a giant orbital moment (1.57 $μ_{B}$). It also results in an anomalously large magnetocrystalline anisotropy (of order 70 meV), elucidating why the magnetism is highly Ising-like. The role of the oxygen holes, carrying an induced magnetic moment of 0.13 $μ_{B}$ per oxygen, for the exchange interactions is discussed.

cond-mat.str-el↗

arXiv2005

Orbital-assisted metal-insulator transition in VO$_{2}$

We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO$_{2}$. We have used soft-x-ray absorption spectroscopy at the V $L_{2,3}$ edges as a sensitive local probe, and have determined quantitatively the orbital polarizations. These results strongly suggest that, in going from the metallic to the insulating state, the orbital occupation changes in a manner that charge fluctuations and effective band widths are reduced, that the system becomes more 1-dimensional and more susceptible to a Peierls-like transition, and that the required massive orbital switching can only be made if the system is close to a Mott insulating regime.

cond-mat.str-el↗

arXiv2005

Role of Orbitals in the Physics of Correlated Electron Systems

Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific and often very important role is played by orbital degrees of freedom. In this comment I will shortly summarize the main concepts and discuss some of the well-known manifestations of orbital degrees of freedom, but will mostly concentrate on a recent development in this field.

cond-mat.str-el↗

arXiv2005

Spin-state transition in LaCoO3: direct neutron spectroscopic evidence of excited magnetic states

A gradual spin-state transition occurs in LaCoO3 around T~80-120 K, whose detailed nature remains controversial. We studied this transition by means of inelastic neutron scattering (INS), and found that with increasing temperature an excitation at ~0.6 meV appears, whose intensity increases with temperature, following the bulk magnetization. Within a model including crystal field interaction and spin-orbit coupling we interpret this excitation as originating from a transition between thermally excited states located about 120 K above the ground state. We further discuss the nature of the magnetic excited state in terms of intermediate-spin (IS, S=1) vs. high-spin (HS, S=2) states. Since the g-factor obtained from the field dependence of the INS is g~3, the second interpretation looks more plausible.

cond-mat.str-el↗

arXiv2005

Pressure-induced insulating state in (La,Sr)CoO$_{3}$

We have investigated the effect of pressure on the electronic, magnetic, and structural properties on a single crystal of conducting, ferromagnet (T$_{C}$=157K) La$_{0.82}$Sr$_{0.18}$CoO$_{3}$ located near the boundary of the metal-insulator transition. Contrary to the results reported on related systems, we find a transition from the conducting state to an insulating state and a decrease of T$_{C}$ with increasing pressure while the lattice structure remains unchanged. We show that this unusual behavior is driven by a gradual change of the spin state of Co$^{3+}$ ions from magnetic intermediate-spin (t$_{2g}^5$e$_{g}^{1}$; S=1) to a nonmagnetic low-spin (t$_{2g}^6$e$_{g}^{0}$; S=0) state.

cond-mat.str-el↗

arXiv2005

Crystal-field splitting for low symmetry systems in ab initio calculations

In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic measurements because it takes into account fast relaxations of electronic system. For titanates these relaxation processes reduce the value of crystal-field splitting by $\sim30%$ as compared with the difference of LDA one electron energies. However, the crystal-field excitation energy in these systems is still large enough to make an orbital liquid formation rather unlikely and experimentally observed isotropic magnetism remains unexplained.

cond-mat.str-el↗

arXiv2005

Transition from Mott insulator to superconductor in GaNb$_{4}$Se$_{8}$ and GaTa$_{4}$Se$_{8}$ under high pressure

Electronic conduction in GaM$_{4}$Se$_{8}$ (M=Nb;Ta) compounds with the fcc GaMo$_{4}$S$_{8}$-type structure originates from hopping of localized unpaired electrons (S=1/2) among widely separated tetrahedral M$_{4}$ metal clusters. We show that under pressure these systems transform from Mott insulators to a metallic and superconducting state with T$_{C}$=2.9 and 5.8K at 13 and 11.5GPa for GaNb$_{4}$Se$_{8}$ and GaTa$_{4}$Se$_{8}$, respectively. The occurrence of superconductivity is shown to be connected with a pressure-induced decrease of the MSe$_{6}$ octahedral distortion and simultaneous softening of the phonon associated with MSe-bonds.

cond-mat.supr-con↗

arXiv2004

Quenched disorder induced magnetization jumps in (Sm,Sr)MnO$_3$

Magnetic field induced step-like changes in magnetization and resistivity of SmSr manganites were studied. A strong dependence of these features on the cooling rate was observed. Magnetostriction, however, does not show the presence of large strain in our samples. From all these features we can rule out the conventional explanation of magnetization jumps as a consequence of martensitic transition. We propose instead that quenched by fast cooling disorder leads to the formation of an inhomogeneous metastable state and to subsequent magnetization jumps.

cond-mat.str-el↗

arXiv2004

Determination of the orbital moment and crystal field splitting in LaTiO$_{3}$

Utilizing a sum-rule in a spin-resolved photoelectron spectroscopic experiment with circularly polarized light, we show that the orbital moment in LaTiO$_3$ is strongly reduced both below and above the Néel temperature. Using Ti $L_{2,3}$ x-ray absorption spectroscopy as a local probe, we found that the crystal field splitting in the $t_{2g}$ subshell is about 0.12-0.30 eV. This large splitting does not facilitate the formation of an orbital liquid.

cond-mat.str-el↗

arXiv2004

Orbital ordering in manganites in the band approach

We consider the orbital ordering in LaMnO3 and similar systems, proceeding from the band picture. We show that for the realistic magnetic structure of A-type there exists a complete nesting betweeen two e_g-bands. As a result there occurs an instability towards an excitonic insulator-like state -- an electron-hole pairing with the wave vector Q=(π,π), which opens a gap in the spectrum and makes the system insulating. In the resulting state there appeasr an orbital ordering -- orbital density wave (ODW), the type of which coincides with those existing in LaMnO3.

cond-mat.str-el↗

arXiv2004

Orbitally-driven Peierls state in spinels

We consider the superstructures, which can be formed in spinels containing on B-sites the transition-metal ions with partially filled t2g levels. We show that, when such systems are close to itinerant state (e.g. have an insulator-metal transition), there may appear in them an orbitally-driven Peierls state. We explain by this mechanism the very unusual superstructures observed in CuIr2S4 (octamers) and MgTi2O4 (chiral superstructures) and suggest that similar phenomenon should be observed in NaTiO2 and possibly in some other systems.

cond-mat.str-el↗

arXiv2004

Intersite elastic coupling and invar effect

The invar phenomenon (very small thermal expansion in some iron alloys or compounds) is usually explained by the thermally-induced transitions between different spin states of Fe, having different atomic volumes. We consider these processes taking into account elastic interaction between Fe atoms in different spin states. Inclusion of these interactions explains why thermal expansion may be close to zero in a broad temperature interval and thus gives rise to the invar effect.

cond-mat.str-el↗

arXiv2003

Superstructures at low spin - high spin transitions

In many transition metal compounds, in particular those containing Fe^{2+} and Co^{3+}, there occur spin-state transitions between low-spin and high-spin (or intermediate-spin) states. We show that typical interactions between similar spin-state ions are short-range repulsion, and long-range interaction which can have different sign depending on the elastic anisotropy of the lattice and on the direction between respective ions. Due to such character of effective interactions at the spin-state transitions there may occur different superstructures -- ordered arrangement of different spin-states, which in particular may have the form of stripes. The properties of the system TlSr_2CoO_5 for which such a superstructure was recently observed experimentally, are discussed from this point of view.

cond-mat.str-el↗

arXiv2002

Modification of the ground state in Sm-Sr manganites by oxygen isotope substitution

The effect of $^{16}$O $\to$ $^{18}$O isotope substitution on electrical resistivity and magnetic susceptibility of Sm$_{1-x}$Sr$_x$MnO$_3$ manganites is analyzed. It is shown that the oxygen isotope substitution drastically affects the phase diagram at the crossover region between the ferromagnetic metal state and that of antiferromagnetic insulator (0.4 $< x <$ 0.6), and induces the metal-insulator transition at for $x$ = 0.475 and 0.5. The nature of antiferromagnetic insulator phase is discussed.

cond-mat.str-el↗

arXiv2002

Orbital ordering in frustrated Jahn-Teller systems

We consider the superexchange in `frustrated' Jahn-Teller systems, such as the transition metal oxides NaNiO_2, LiNiO_2, and ZnMn_2O_4, in which transition metal ions with doubly degenerate orbitals form a triangular or pyrochlore lattice and are connected by the 90-degree metal-oxygen-metal bonds. We show that this interaction is much different from a more familiar exchange in systems with the 180-degree bonds, e.g. perovskites. In contrast to the strong interplay between the orbital and spin degrees of freedom in perovskites, in the 90-degree exchange systems spins and orbitals are decoupled: the spin exchange is much weaker than the orbital one and it is ferromagnetic for all orbital states. Due to frustration, the mean-field orbital ground state is strongly degenerate. Quantum orbital fluctuations select particular ferro-orbital states, such as the one observed in NaNiO_2. We also discuss why LiNiO_2 may still behave as an orbital liquid.

cond-mat.str-el↗

arXiv2001

Elastic interaction and superstructures in manganites and other Jahn-Teller systems

The role of elastic interactions between Jahn-Teller ions in formation of various orbital- and charge-ordered structures in manganites and related compounds is analyzed. It is shown that such interactions alone are often sufficient to reproduce the structures observed in different regions of the phase diagram. A special attention is focused on stripe structures at high doping levels.

cond-mat.str-el↗

arXiv2001

Orbital effects in manganites

In this paper I give a short review of some properties of the colossal magnetoresistance manganites, connected with the orbital degrees of freedom. Ions Mn{3+}, present in most of these compounds, have double orbital degeneracy and are strong Jahn-Teller ions, causing structural distortions and orbital ordering. Mechanisms leading to such ordering are shortly discussed, and the role of orbital degrees of freedom in different parts of the phase diagram of manganites is described. Special attention is paid to the properties of low-doped systems (doping 0.1 - 0.25), to overdoped systems (x > 0.5), and to the possibility of a novel type of orbital ordering in optimally doped ferromagnetic metallic manganites.

cond-mat.str-el↗