6,739 research outputs found
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials
Data mining is a recognized predictive tool in a variety of areas ranging
from bioinformatics and drug design to crystal structure prediction. In the
present study, an electronic structure implementation has been combined with
structural data from the Inorganic Crystal Structure Database to generate
results for highly accelerated electronic structure calculations of about
22,000 inorganic compounds. It is shown how data mining algorithms employed on
the database can identify new functional materials with desired materials
properties, resulting in a prediction of 136 novel materials with potential for
use as detector materials for ionizing radiation. The methodology behind the
automatized ab-initio approach is presented, results are tabulated and a
version of the complete database is made available at the internet web site
http://gurka.fysik.uu.se/ESP/ (Ref.1).Comment: Project homepage: http://gurka.fysik.uu.se/ESP
A three-dimensional electrostatic actuator with a locking mechanism for a new generation of atom chips
A micromachined three-dimensional electrostatic actuator that is optimized for aligning and tuning optical microcavities on atom chips is presented. The design of the 3D actuator is outlined in detail, and its characteristics are verified by analytical calculations and finite element modelling. Furthermore, the fabrication process of the actuation device is described and preliminary fabrication results are shown. The actuation in the chip plane which is used for mirror positioning has a working envelope of 17.5 ?m. The design incorporates a unique locking mechanism which allows the out-of-plane actuation that is used for cavity tuning to be carried out once the in-plane actuation is completed. A maximum translation of 7 ?m can be achieved in the out-of-plane direction
Correlation effects and orbital magnetism of Co clusters
Recent experiments on isolated Co clusters have shown huge orbital magnetic
moments in comparison with their bulk and surface counterparts. These clusters
hence provide the unique possibility to study the evolution of the orbital
magnetic moment with respect to the cluster size and how competing interactions
contribute to the quenching of orbital magnetism. We investigate here different
theoretical methods to calculate the spin and orbital moments of Co clusters,
and assess the performances of the methods in comparison with experiments. It
is shown that density functional theory in conventional local density or
generalized gradient approximations, or even with a hybrid functional, severely
underestimates the orbital moment. As natural extensions/corrections we
considered the orbital polarization correction, the LDA+U approximation as well
as the LDA+DMFT method. Our theory shows that of the considered methods, only
the LDA+DMFT method provides orbital moments in agreement with experiment, thus
emphasizing the importance of dynamic correlations effects for determining
fundamental magnetic properties of magnets in the nano-size regime
Dynamic Stabilization of Cubic AuZn
A recently developed temperature-dependent effective potential method is employed to study the martensitic phase transformation in AuZn. This method is based on ab initio molecular dynamics and allows to obtain finite-temperature lattice vibrational properties. We show that the transversal acoustic TA_2[110] mode associated with the phase transition is stabilized at 300 K. Temperature evolution of single-phonon dynamic structure factor at the wave vector q=1/3[1,1,0], associated with phonon softening and Fermi surface nesting, was also studied
Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts
High-resolution photoemission spectroscopy and realistic ab-initio
calculations have been employed to analyze the onset and progression of d-sp
hybridization in Fe impurities deposited on alkali metal films. The interplay
between delocalization, mediated by the free-electron environment, and Coulomb
interaction among d-electrons gives rise to complex electronic configurations.
The multiplet structure of a single Fe atom evolves and gradually dissolves
into a quasiparticle peak near the Fermi level with increasing the host
electron density. The effective multi-orbital impurity problem within the exact
diagonalization scheme describes the whole range of hybridizations.Comment: 10 pages, 4 figure
Electronic structure of the strongly hybridized ferromagnet CeFe2
We report on results from high-energy spectroscopic measurements on CeFe2, a
system of particular interest due to its anomalous ferromagnetism with an
unusually low Curie temperature and small magnetization compared to the other
rare earth-iron Laves phase compounds. Our experimental results indicate very
strong hybridization of the Ce 4f states with the delocalized band states,
mainly the Fe 3d states. In the interpretation and analysis of our measured
spectra, we have made use of two different theoretical approaches: The first
one is based on the Anderson impurity model, with surface contributions
explicitly taken into account. The second method consists of band-structure
calculations for bulk CeFe2. The analysis based on the Anderson impurity model
gives calculated spectra in good agreement with the whole range of measured
spectra, and reveals that the Ce 4f -- Fe 3d hybridization is considerably
reduced at the surface, resulting in even stronger hybridization in the bulk
than previously thought. The band-structure calculations are ab initio
full-potential linear muffin-tin orbital calculations within the
local-spin-density approximation of the density functional. The Ce 4f electrons
were treated as itinerant band electrons. Interestingly, the Ce 4f partial
density of states obtained from the band-structure calculations also agree well
with the experimental spectra concerning both the 4f peak position and the 4f
bandwidth, if the surface effects are properly taken into account. In addition,
results, notably the partial spin magnetic moments, from the band-structure
calculations are discussed in some detail and compared to experimental findings
and earlier calculations.Comment: 10 pages, 8 figures, to appear in Phys. Rev. B in December 200
Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
The structural and magnetic properties of Fe octaethylporphyrin (OEP)
molecules on Cu(001) have been investigated by means of density functional
theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been
adsorbed on the bare metal surface and on an oxygen-covered surface, which
shows a reconstruction. In order to allow
for a direct comparison between magnetic moments obtained from sum-rule
analysis and DFT we calculate the dipolar term , which is also
important in view of the magnetic anisotropy of the molecule. The measured
X-ray magnetic circular dichroism shows a strong dependence on the photon
incidence angle, which we could relate to a huge value of , e.g. on
Cu(001) amounts to -2.07\,\mbo{} for normal incidence leading to a
reduction of the effective spin moment . Calculations have also
been performed to study the influence of possible ligands such as Cl and O
atoms on the magnetic properties of the molecule and the interaction between
molecule and surface, because the experimental spectra display a clear
dependence on the ligand, which is used to stabilize the molecule in the gas
phase. Both types of ligands weaken the hybridization between surface and
porphyrin molecule and change the magnetic spin state of the molecule, but the
changes in the X-ray absorption are clearly related to residual Cl ligands.Comment: 17 figures, full articl
Software modelling languages: A wish list
© 2015 IEEE. Contemporary software engineering modelling tends to rely on general-purpose languages, such as the Unified Modeling Language. However, such languages are practice-based and seldom underpinned with a solid theory-be it mathematical, ontological or concomitant with language use. The future of software modelling deserves research to evaluate whether a language base that is compatible with these various elements as well as being philosophically coherent offers practical advantages to software developers
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