arXiv subjects

G. A. Sawatzky

Publications and source records attributed to G. A. Sawatzky.

At least 91 records · Page 5Linked to original sources

arXiv2003

Structural, electronic, and magneto-optical properties of YVO$_3$

Optical and magneto-optical properties of YVO$_3$ single crystal were studied in FIR, visible, and UV regions. Two structural phase transitions at 75 K and 200 K were observed and established to be of the first and second order, respectively. The lattice has an orthorhombic $Pbnm$ symmetry both above 200 K as well as below 75 K, and is found to be dimerized monoclinic $Pb11$ in between. We identify YVO$_3$ as a Mott-Hubbard insulator with the optical gap of 1.6 eV. The electronic excitations in the visible spectrum are determined by three $d$-bands at 1.8, 2.4, and 3.3 eV, followed by the charge-transfer transitions at about 4 eV. The observed structure is in good agreement with LSDA+$U$ band structure calculations. By using ligand field considerations, we assigned these bands to the transitions to the $^4A_{2g}$, $^2E_{g} + ^2T_{1g}$, and $^2T_{2g}$ states. The strong temperature dependence of these bands is in agreement with the formation of orbital order. Despite the small net magnetic moment of 0.01 $μ_B$ per vanadium, the Kerr effect of the order of $0.01^\circ$ was observed for all three $d$-bands in the magnetically ordered phase $T_{\text{Néel}}<116 K$. A surprisingly strong enhancement of the Kerr effect was found below 75 K, reaching a maximum of $0.1^\circ$. The effect is ascribed to the non-vanishing net orbital magnetic moment.

cond-mat.str-el↗

arXiv2002

A Structural Probe of the Doped Holes in Cuprate Superconductors

An unresolved issue concerning cuprate superconductors is whether the distribution of carriers in the CuO(2) plane is uniform or inhomogeneous. Because the carriers comprise a small fraction of the total charge density and may be rapidly fluctuating, modulations are difficult to detect directly. Here we demonstrate that in anomalous x-ray scattering at the oxygen K edge of the cuprates, the contribution of carriers to the scattering amplitude is selectively magnified 82 times. This enhances diffraction from the doped holes by more than 10^3, permitting direct structural analysis of the superconducting ground state. Scattering from thin films of La(2)CuO(4+x) (Tc = 39 K) at T=(50 +/- 5) K on the reciprocal space intervals (0,0,0.21) -> (0,0,1.21) and (0,0,0.6) -> (0.3,0,0.6) show a rounding of the carrier density near the substrate suggestive of a depletion zone or similar effect. The structure factor for off-specular scattering was less than 3x10-7 e, suggesting an absence of in-plane hole ordering in this material.

cond-mat.supr-con↗

arXiv2002

A possible path to a new class of ferromagnetic and half metallic ferromagnetic materials

We introduce a path to a possibly new class of magnetic materials whose properties are determined entirely by the presence of a low concentration of specific point defects in their crystal structure. Using model Hamiltonian and ab-initio band structure methods we demonstrate that even large band gap nonmagnetic materials as simple as CaO can exhibit extraordinary properties like half metallic ferromagnetism upon introducing a small concentration of Ca vacancies. We show that such defects will initially bind the introduced charge carriers at neighboring sites and depending on the internal symmetry of the clusters formed by neighboring sites form "local" magnetic moments which for concentrations as low as 3% transform this non-magnetic insulator into a half metallic ferromagnet.

cond-mat.str-el↗

arXiv2002

Exchange Splitting and Charge Carrier Spin Polarization in EuO

High quality thin films of the ferromagnetic semiconductor EuO have been prepared and were studied using a new form of spin-resolved spectroscopy. We observed large changes in the electronic structure across the Curie and metal-insulator transition temperature. We found that these are caused by the exchange splitting of the conduction band in the ferromagnetic state, which is as large as 0.6 eV. We also present strong evidence that the bottom of the conduction band consists mainly of majority spins. This implies that doped charge carriers in EuO are practically fully spin polarized.

cond-mat.str-el↗

arXiv2001

Band structure approach to the resonant x-ray scattering

We study the resonance behaviour of the forbidden 600 and 222 x-ray Bragg peaks in Ge using LDA band structure methods. These Bragg peaks remain forbidden in the resonant dipole scattering approximation even taking into account the non local nature of the band states. However they become allowed at resonance if the eigenstates of the unoccupied conduction band involve a hybridization of p like and d like atomic states. We show that the energy dependence of the resonant behaviour, including the phase of the scattering, is a direct measure of this p-d hybridization.and obtain quantitative agreement with experiment. A simple physical picture involving a product of dipole and quadrupolar transition matrix elements explains this behaviour and shows that it should be generally true for cases where the resonating atom is not at an inversion center. This has strong implications for the description of the resonance behavior of x-ray scattering in materials where the resonant atom is not at an inversion center such as V2O3 and in ferro and antiferro electric and piezo electric materials in general.

cond-mat.str-el↗

arXiv2001

Work function changes in the double layered manganite La1.2Sr1.8Mn2O7

We have investigated the behaviour of the work function of La1.2Sr1.8Mn2O7 as a function of temperature by means of photoemission. We found a decrease of 55 +/- 10 meV in going from 60 K to just above the Curie temperature (125 K) of the sample. Above T_C the work function appears to be roughly constant. Our results are exactly opposite to the work function changes calculated from the double-exchange model by Furukawa, but are consistent with other measurements. The disagreement with double-exchange can be explained using a general thermodynamic relation valid for second order transitions and including the extra processes involved in the manganites besides double-exchange interaction.

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

Does EELS haunt your photoemission measurements?

It has been argued in a recent paper by R. Joynt (R. Joynt, Science 284, p 777 (1999)) that in the case of poorly conducting solids the photoemission spectrum close to the Fermi Energy may be strongly influenced by extrinsic loss processes similar to those occurring in High Resolution Electron Energy Loss Spectroscopy (HR-EELS), thereby obscuring information concerning the density of states or one electron Green's function sought for. In this paper we present a number of arguments, both theoretical and experimental, that demonstrate that energy loss processes occurring once the electron is outside the solid, contribute only weakly to the spectrum and can in most cases be either neglected or treated as a weak structureless background.

cond-mat↗

arXiv2000

Temperature dependent changes of the Mn 3d and 4p bands near T$_c$ in Colossal Magnetoresistance systems: a XANES study of La$_{1-x}$Ca$_x$MnO$_3$

We report high-resolution X-ray Absorption Near Edge Structure (XANES) measurements at the Mn K-edge as a function of temperature, for La$_{1-x}$Ca$_x$MnO$_3$ samples, with a focus mainly on the pre-edge region. Small peaks labeled A$_1$-A$_3$ are observed which corresponds to 1s-3d dipole-transitions, made weakly allowed via a hybridization of Mn 4p states with Mn 3d states on {\it neighboring} atoms. Adjusting the parameters in an LSDA calculation to approximately match the experimental A$_1$-A$_2$ splitting yields U = 4 eV and J$_H$ = 0.7 eV. For colossal magnetoresistance samples, A$_1$ decreases with T while A$_2$ increases with T below T$_c$, which shows that the 3d bands change significant as T moves through T$_c$. There are also small changes in the shape of the main edge (1s-4p transitions).

cond-mat↗

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

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↗

arXiv1999

Orbital ordering, Jahn-Teller distortion, and anomalous X-Ray scattering in Manganates

We demonstrate with LSDA+U calculations that x-ray scattering at the K edge of Mn is sensitive to orbital ordering in one energy range and Jahn-Teller distortion in another. Contrary to what is suggested by atomic or cluster models used to date we show that band structure effects rather than local Coulomb interactions dominate the polarization dependence of the K edge scattering and therefore it is sensitive to nearest neighbour bond length distortions and next nearest neighbour orbital occupation. Based on this we propose a new mechanism for K edge x-ray scattering in the manganates which we suggest is also applicable to transition metal compounds in general.

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↗

arXiv1998

Non conventional screening of the Coulomb interaction in low dimensional and finite size system

We study the screening of the Coulomb interaction in non polar systems by polarizable atoms. We show that in low dimensions and small finite size systems this screening deviates strongly from that conventionally assumed. In fact in one dimension the short range interaction is strongly screened and the long range interaction is anti-screened thereby strongly reducing the gradient of the Coulomb interaction and therefore the correlation effects. We argue that this effect explains the success of mean field single particle theories for large molecules.

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

Many-body band structure and Fermi surface of the Kondo lattice

We present a theory for the single particle excitations and Fermi surface of the Kondo lattice. Thereby we construct an effective Hamiltonian describing the creation and propagation of single particle-like charge fluctuations on an `RVB-background' of local singlets. The theory may be viewed as a `Fermionic version' of linear spin wave theory and is of comparable simplicity, so that the calculations for the strong-coupling limit can be performed analytically. We calculate the single particle spectral function for the standard Kondo lattice as well as for several extended versions: with a Coulomb repulsion between conduction and f-electrons, Coulomb repulsion between conduction electrons, and a `breathing' f-orbital. In all cases we study the evolution of the spectrum in going from the Kondo insulator to the Heavy electron metal. We compare our results to exact diagonalization of small clusters and find remarkable agreement in nearly all cases studied. In the metallic case the f-electrons participate in the Fermi surface volume even if they are replaced by localized Kondo-spins and the number of bands, their dispersion and spectral character, and the nontrivial (i.e. non-rigid band-like) doping dependence including a pronounced transfer of spectral weight are reproduced by the theory.

cond-mat↗