2,953 research outputs found
Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
A fully ab initio scheme based on quantum chemical wavefunction methods is
used to investigate the correlated multiorbital electronic structure of a
3d-metal compound, LaCoO3. The strong short-range electron correlations,
involving both Co and O orbitals, are treated by multireference techniques. The
use of effective parameters like the Hubbard U and interorbital U', J terms and
the problems associated with their explicit calculation are avoided with this
approach. We provide new insight into the spin-state transition at about 90 K
and the nature of charge carriers in the doped material. Our results indicate
the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we
explain the paramagnetic phase in the low-temperature lightly doped compound
through the formation of Zhang-Rice-like O hole states and ferromagnetic
clusters
Phase Competition in Ln0.5a0.5mno3 Perovskites
Single crystals of the systems Pr0.5(Ca1-xSrx)0.5MnO3,
(Pr1-yYy)0.5(Ca1-xSrx)0.5MnO3, and Sm0.5Sr0.5MnO3 were grown to provide a
series of samples with fixed ratio Mn(III)/Mn(IV)=1 having geometric tolerance
factors that span the transition from localized to itinerant electronic
behavior of the MnO3 array. A unique ferromagnetic phase appears at the
critical tolerance factor tc= 0.975 that separates charge ordering and
localized-electron behavior for t<tc from itinerant or molecular-orbital
behavior for t>tc. This ferromagnetic phase, which has to be distinguished from
the ferromagnetic metallic phase stabilized at tolerance factors t>tc,
separates two distinguishable Type-CE antiferromagnetic phases that are
metamagnetic. Measurements of the transport properties under hydrostatic
pressure were carried out on a compositions t a little below tc in order to
compare the effects of chemical vs. hydrostatic pressure on the phases that
compete with one another near t=tc.Comment: 10 pages. To be publised in Phys. Rev.
Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4
We develop the cluster self-consistent field method incorporating both
electronic and lattice degrees of freedom to study the origin of ferromagnetism
in CsAgF. After self-consistently determining the harmonic and
anharmonic Jahn-Teller distortions, we show that the anharmonic distortion
stabilizes the staggered x-z/y-z orbital and
ferromagnetic ground state, rather than the antiferromagnetic one. The
amplitudes of lattice distortions, Q and Q, the magnetic coupling
strengthes, J, and the magnetic moment, are in good agreement with the
experimental observation.Comment: 13 pages, 5 figure
The Metal-Insulator Transition of NbO2: an Embedded Peierls Instability
Results of first principles augmented spherical wave electronic structure
calculations for niobium dioxide are presented. Both metallic rutile and
insulating low-temperature NbO2, which crystallizes in a distorted rutile
structure, are correctly described within density functional theory and the
local density approximation. Metallic conductivity is carried to equal amounts
by metal t_{2g} orbitals, which fall into the one-dimensional d_parallel band
and the isotropically dispersing e_{g}^{pi} bands. Hybridization of both types
of bands is almost negligible outside narrow rods along the line X--R. In the
low-temperature phase splitting of the d_parallel band due to metal-metal
dimerization as well as upshift of the e_{g}^{pi} bands due to increased p-d
overlap remove the Fermi surface and open an optical band gap of about 0.1 eV.
The metal-insulator transition arises as a Peierls instability of the
d_parallel band in an embedding background of e_{g}^{pi} electrons. This basic
mechanism should also apply to VO2, where, however, electronic correlations are
expected to play a greater role due to stronger localization of the 3d
electrons.Comment: 4 pages, revtex, 6 eps figures, additional material avalable at
http://www.physik.uni-augsburg.de/~eyert
Metal-insulator transition in NdEuNiO compounds
Polycrystalline NdEuNiO () compounds
were synthesized in order to investigate the character of the metal-insulator
(MI) phase transition in this series. Samples were prepared through the sol-gel
route and subjected to heat treatments at 1000 C under oxygen
pressures as high as 80 bar. X-ray Diffraction (XRD) and Neutron Powder
Diffraction (NPD), electrical resistivity , and Magnetization
measurements were performed on these compounds. The results of NPD and XRD
indicated that the samples crystallize in an orthorhombic distorted perovskite
structure, space group . The analysis of the structural parameters
revealed a sudden and small expansion of 0.2% of the unit cell volume
when electronic localization occurs. This expansion was attributed to a small
increase of 0.003 \AA{} of the average Ni-O distance and a simultaneous
decrease of of the Ni-O-Ni superexchange angle. The
measurements revealed a MI transition occurring at temperatures
ranging from to 336 K for samples with and 0.50,
respectively. These measurements also show a large thermal hysteresis in
NdNiO during heating and cooling processes suggesting a first-order
character of the phase transition at . The width of this thermal
hysteresis was found to decrease appreciably for the sample
NdEuNiO. The results indicate that cation disorder
associated with increasing substitution of Nd by Eu is responsible for changing
the first order character of the transition in NdNiO.Comment: 19 pages, 9 figure
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.Comment: 5 pages, 5 figure
Geodynamic setting and origin of the Oman/UAE ophiolite
The ~500km-long mid-Cretaceous Semail nappe of the Sultanate of Oman and UAE (henceforth referred to as the Oman ophiolite) is the largest and best-preserved ophiolite complex known. It is of particular importance because it is generally believed to have an internal structure and composition closely comparable to that of crust formed at the present-day East Pacific Rise (EPR), making it our only known on-land analogue for ocean lithosphere formed at a fast spreading rate. On the basis of this assumption Oman has long played a pivotal role in guiding our conceptual understanding of fast-spreading ridge processes, as modern fast-spread ocean crust is largely inaccessible
Evolution of the electronic structure across the filling-control and bandwidth-control metal-insulator transitions in pyrochlore-type Ru oxides
We have performed photoemission and soft x-ray absorption studies of
pyrochlore-type Ru oxides, namely, the filling-control system
SmCaRuO and the bandwidth-control system
SmBiRuO, which show insulator-to-metal transition with
increasing Ca and Bi concentration, respectively. Core levels and the O 2
valence band in SmCaRuO show almost the same amount of
monotonous upward energy shifts with Ca concentration, which indicates that the
chemical potential is shifted downward due to hole doping. The Ru 4 band in
SmCaRuO is also shifted toward the Fermi level () with
hole doping and the density of states (DOS) at increases. The core levels
in SmBiRuO, on the other hand, do not show clear energy
shifts except for the Ru 3 core level, whose line shape change also reflects
the increase of metallic screening with Bi concentration. We observe pronounced
spectral weight transfer from the incoherent to the coherent parts of the Ru 4d
band with Bi concentration, which is expected for a bandwidth-control
Mott-Hubbard system. The increase of the DOS at is more abrupt in the
bandwidth-control SmBiRuO than in the filling-control
SmCaRuO, in accordance with a recent theoretical
prediction. Effects of charge transfer between the Bi 6 band and the Ru
4 band are also discussed.Comment: 11 pages, 6 figure
V-V Bond-Length Fluctuations in Vox
We report a significantly stronger suppression of the phonon contribution to
the thermal conductivity in VOx than can be accounted for by disorder of the 16
% atomic vacancies present in VO. Since the transition from localized to
itinerant electronic behavior is first-order and has been shown to be
characterized by bond-length fluctuations in several transition-metal oxides
with the perovskite structure, we propose that cooperative V-V bond-length
fluctuations play a role in VO similar to the M-O bond-length fluctuations in
the perovskites. This model is able to account for the strong suppression of
the thermal conductivity, the existence of a pseudogap confirmed by
thermoelectric power, an anomalously large Debye-Waller factor, the temperature
dependence of the magnetic susceptibility, and the inability to order atomic
vacancies in VO.Comment: 5 pages, 5 figure
Anisotropic strains and magnetoresistance of La_{0.7}Ca_{0.3}MnO_{3}
Thin films of perovskite manganite La_{0.7}Ca_{0.3}MnO_{3} were grown
epitaxially on SrTiO_3(100), MgO(100) and LaAlO_3(100) substrates by the pulsed
laser deposition method. Microscopic structures of these thin film samples as
well as a bulk sample were fully determined by x-ray diffraction measurements.
The unit cells of the three films have different shapes, i.e., contracted
tetragonal, cubic, and elongated tetragonal for SrTiO_3, MgO, and LaAlO_3
cases, respectively, while the unit cell of the bulk is cubic. It is found that
the samples with cubic unit cell show smaller peak magnetoresistance than the
noncubic ones do. The present result demonstrates that the magnetoresistance of
La_{0.7}Ca_{0.3}MnO_{3} can be controlled by lattice distortion via externally
imposed strains.Comment: Revtex, 10 pages, 2 figure
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