894 research outputs found
LDA+DMFT computation of the electronic spectrum of NiO
The electronic spectrum, energy gap and local magnetic moment of paramagnetic
NiO are computed by using the local density approximation plus dynamical
mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian
obtained within the local density approximation (LDA) is expressed in Wannier
functions basis, with only the five anti-bonding bands with mainly Ni 3d
character taken into account. Complementing it by local Coulomb interactions
one arrives at a material-specific many-body Hamiltonian which is solved by
DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating
gap in NiO is found to be a result of the strong electronic correlations in the
paramagnetic state. In the vicinity of the gap region, the shape of the
electronic spectrum calculated in this way is in good agreement with the
experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy
results of Sawatzky and Allen. The value of the local magnetic moment computed
in the paramagnetic phase (PM) agrees well with that measured in the
antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the
local magnetic moment in the PM phase are in accordance with the experimental
finding that AFM long-range order has no significant influence on the
electronic structure of NiO.Comment: 15 pages, 6 figures, 1 table; published versio
Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH4]Na0.5CrxAl0.5-x(HCOO)3 (x = 0, 0.025 and 0.5).
We report the synthesis, crystal structure, vibrational and luminescence properties of two heterometallic perovskite-type metal-organic frameworks (MOFs) containing the ammonium cation (NH4+, Am+): [NH4][Na0.5Cr0.5(HCOO)3] (AmNaCr) and [NH4][Na0.5Al0.475Cr0.025(HCOO)3] (AmNaAlCr) in comparison to the previously reported [NH4][Na0.5Al0.5(HCOO)3] (AmNaAl). The room-temperature crystal structure of AmNaCr and AmNaAlCr was determined to be R3[combining macron]. The hydrogen bonding (HB) energy calculated using density functional theory (DFT) agrees well with experimental data, and confirms the existence of almost identical H-bonding in AmNaCr and AmNaAl, with three short hydrogen bonds and a longer trifurcated H-bond. Temperature-dependent Raman measurements supported by differential scanning calorimetry show that AmNaCr does not undergo any structural phase transitions in the 80-400 K temperature range. The high-pressure Raman spectra of AmNaCr show the onset of two structural instabilities near 0.5 and 1.5 GPa. The first instability involves weak distortion of the framework, while the second leads to irreversible amorphization of the sample. High-pressure DFT simulations show that the unit cell of the AmNaCr compound contracts along the c axis, which leads to a shortening of the trifurcated H-bond. The optical properties show that both studied crystals exhibit Cr3+-based emission characteristic of intermediate ligand field strength
Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures
The single band Hubbard and the two band Periodic Anderson Hamiltonians have
traditionally been applied to rather different physical problems - the Mott
transition and itinerant magnetism, and Kondo singlet formation and scattering
off localized magnetic states, respectively. In this paper, we compare the
magnetic and charge correlations, and spectral functions, of the two systems.
We show quantitatively that they exhibit remarkably similar behavior, including
a nearly identical topology of the finite temperature phase diagrams at
half-filling. We address potential implications of this for theories of the
rare earth ``volume collapse'' transition.Comment: 4 pages (RevTeX) including 4 figures in 7 eps files; as to appear in
Phys. Rev. Let
A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
Local-spin-density functional calculations may be affected by severe errors
when applied to the study of magnetic and strongly-correlated materials. Some
of these faults can be traced back to the presence of the spurious
self-interaction in the density functional. Since the application of a fully
self-consistent self-interaction correction is highly demanding even for
moderately large systems, we pursue a strategy of approximating the
self-interaction corrected potential with a non-local, pseudopotential-like
projector, first generated within the isolated atom and then updated during the
self-consistent cycle in the crystal. This scheme, whose implementation is
totally uncomplicated and particularly suited for the pseudopotental formalism,
dramatically improves the LSDA results for a variety of compounds with a
minimal increase of computing cost.Comment: 18 pages, 14 figure
Exact solution of a linear molecular motor model driven by two-step fluctuations and subject to protein friction
We investigate by analytical means the stochastic equations of motion of a
linear molecular motor model based on the concept of protein friction. Solving
the coupled Langevin equations originally proposed by Mogilner et al. (A.
Mogilner et al., Phys. Lett. {\bf 237}, 297 (1998)), and averaging over both
the two-step internal conformational fluctuations and the thermal noise, we
present explicit, analytical expressions for the average motion and the
velocity-force relationship. Our results allow for a direct interpretation of
details of this motor model which are not readily accessible from numerical
solutions. In particular, we find that the model is able to predict
physiologically reasonable values for the load-free motor velocity and the
motor mobility.Comment: 12 pages revtex, 6 eps-figure
Pressure Induced Charge Disproportionation in LaMnO
We present a total energy study as a function of volume in the cubic phase of
LaMnO. A charge disproportionated state into planes of
MnO/MnO was found. It is argued that the pressure
driven localisation/delocalisation transition might go smoothly through a
region of Mn and Mn coexistence.Comment: 3 pages, 1 figure, Conference Proceedings: Nanospintronics: Design
and Realization (Kyoto, Japan 24-28 May, 2004
The Cerium volume collapse: Results from the LDA+DMFT approach
The merger of density-functional theory in the local density approximation
(LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio
calculation of Ce including the inherent 4f electronic correlations. We solve
the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the
Ce energy, spectrum, and double occupancy as a function of volume. At low
temperatures, the correlation energy exhibits an anomalous region of negative
curvature which drives the system towards a thermodynamic instability, i.e.,
the -to- volume collapse, consistent with experiment. The
connection of the energetic with the spectral evolution shows that the physical
origin of the energy anomaly and, thus, the volume collapse is the appearance
of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid
growth in the double occupancy.Comment: 4 pages, 3 figure
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