290 research outputs found
Microscopic nature of drastic influence of hydrogen on the magnetic anisotropy of 5f-electron systems: The case of U<sub>2</sub>Ni<sub>2</sub>Sn
Recent experiments showed that hydrogenation of U2Ni2Sn leads to a dramatic change of the magnetic anisotropy (MA) from strongly uniaxial type to easy-plane type with easy axis and easy plane orthogonal to each other. We applied first-principles calculations aiming to understand the microscopic origin of the drastic MA change and distinguish between discontinuous and continuous scenarios of the transformation. The calculations combined with symmetry analysis revealed that the hydrogenation leads to the instability of both uniaxial and easy-plane states caused by the reduced symmetry of the atomic lattice. The obtained noncollinear noncoplanar magnetic states have the features of both apparently competing magnetic structures, which indicates the validity of the continuous scenario of the transformation. An insight into the active interatomic interactions shows that Dzyaloshinskii-Moriya interaction contributes to magnetic transformations and must be taken into account on the same footing as MA
Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis
We provide a straightforward and numerically efficient procedure to perform
local density approximation + Hubbard I (LDA+HIA) calculations, including
self-consistency over the charge density, within the full potential linearized
augmented plane wave (FP-LAPW) method. This implementation is all-electron,
includes spin-orbit interaction, and makes no shape approximations for the
charge density. The method is applied to calculate selected heavy actinides in
the paramagnetic phase. The electronic structure and spectral properties of Am
and Cm metals obtained are in agreement with previous dynamical mean-field
theory (LDA+DMFT) calculations and with available experimental data. We point
out that the charge density self-consistent LDA+HIA calculations predict the
charge on Bk to exceed the atomic integer value by 0.22.Comment: 8 pages, 1 figur
Modeling of Neuronal Growth In Vitro: Comparison of Simulation Tools NETMORPH and CX3D
We simulate the growth of neuronal networks using the two recently published tools, NETMORPH and CX3D. The goals of the work are (1) to examine and compare the simulation tools, (2) to construct a model of growth of neocortical cultures, and (3) to characterize the changes in network connectivity during growth, using standard graph theoretic methods. Parameters for the neocortical culture are chosen after consulting both the experimental and the computational work presented in the literature. The first (three) weeks in culture are known to be a time of development of extensive dendritic and axonal arbors and establishment of synaptic connections between the neurons. We simulate the growth of networks from day 1 to day 21. It is shown that for the properly selected parameters, the simulators can reproduce the experimentally obtained connectivity. The selected graph theoretic methods can capture the structural changes during growth.Peer reviewe
Coulomb-U and magnetic moment collapse in -Pu
The around-the-mean-field version of the LDA+U method is applied to
investigate electron correlation effects in -Pu. It yields a
non-magnetic ground state of Pu, and provides a good agreement with
experimental equilibrium volume, bulk modulus and explains important features
of the photoelectron spectra
Multiplet effects in the electronic structure of -Pu, Am and their compounds
We propose a straightforward and efficient procedure to perform dynamical
mean-field (DMFT) calculations on the top of the static mean-field LDA+U
approximation. Starting from self-consistent LDA+U ground state we included
multiplet transitions using the Hubbard-I approximation, which yields a very
good agreement with experimental photoelectron spectra of -Pu, Am, and
their selected compounds.Comment: submitted to Europhysics Letter
Electronic properties of UCuSn
Crystallographic analysis shows that UCuSn does not form in the hexagonal CaIn{sub 2} structure as reported previously, but is an ordered ternary compound and forms in an orthorhombic structure. Bulk and neutron-diffraction measurements reveal that UCuSn orders antiferromagnetically below 60 K. At 4.2 K, high-field magnetization reveal a complex magnetization process with two metamagnetic transitions. Furthermore, bulk investigations show an additional anomaly at 25 K, but a regular temperature dependence of various magnetic peaks down to the lowest temperature gives no evidence for a second magnetic transition. Possible scenarios responsible for the drastic changes in the electronic properties around 25 K are discussed
- …