2,622 research outputs found
Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn single molecule magnet
We report the electronic structure and magnetic ordering of the single
molecule magnet [MnO(2,2'-biphenoxide)Br]
based on first-principles all-electron density-functional calculations. We find
that two of the ten core Mn atoms are coupled antiferromagnetically to the
remaining eight, resulting in a ferrimagnetic ground state with total spin
S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good
agreement with experiment. The presence of the Br anions impact the electronic
structure and therefore the magnetic properties of the 10 Mn atoms. However,
the electric field due to the negative charges has no significant effect on the
magnetic anisotropy.Comment: 4 pages, submitted to PR
The Year of Brood VIII
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DFT calculation of the intermolecular exchange interaction in the magnetic Mn dimer
The dimeric form of the single-molecule magnet
[MnOCl(OCEt)(py)] recently revealed interesting
phenomena: no quantum tunneling at zero field and tunneling before magnetic
field reversal. This is attributed to substantial antiferromagnetic exchange
interaction between different monomers. The intermolecular exchange
interaction, electronic structure and magnetic properties of this molecular
magnet are calculated using density-functional theory within
generalized-gradient approximation. Calculations are in good agreement with
experiment.Comment: 4 page
The Hamiltonian of the V Spin System from first-principles Density-Functional Calculations
We report first-principles all-electron density-functional based studies of
the electronic structure, magnetic ordering and anisotropy for the V
molecular magnet. From these calculations, we determine a Heisenberg
Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling.
We perform direct diagonalization to determine the temperature dependence of
the susceptibility. This Hamiltonian reproduces the experimentally observed
spin =1/2 ground state and low-lying =3/2 excited state. A small
anisotropy term is necessary to account for the temperature independent part of
the magnetization curve.Comment: 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001
(previous version was an older version of the paper
Active salt deformation and rapid, transient incision along the Colorado River near Moab, Utah
In certain settings, erosion is driven by and balanced with tectonic uplift, but the evolution of many landscapes is dominated by other factors such as geologic substrate, drainage history, and transient incision. The Colorado Plateau is an example where these controls are debated and where salt deformation is hypothesized to be locally active and driven by differential unloading, although this is unconfirmed and unquantified in most places. We use luminescence-dated Colorado River terraces upstream of Moab, Utah, to quantify rates of salt-driven subsidence and uplift at the local scale. Active deformation in the study area is also supported by patterns of concavity along tributary drainages crossing salt structures. Subsidence in Professor Valley at a time-averaged rate of _500 m/Myr (meters/million years) is superimposed upon rapid bedrock incision rates that increase from _600 to _900 m/Myr upstream through the study area. Such high rates are unexpected given the absence of sources of regional tectonic uplift here. Instead, the incision rate pattern across the greater area is consistent with a transient signal, perhaps still from ancient drainage integration through Grand Canyon far downstream, and then amplified by unloading at both the broad regional scale and at the local canyon scale. ©2015. American Geophysical Union. All Rights Reserved
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