243 research outputs found
New Pseudo-Phase Structure for -Pu
In this paper we propose a new pseudo-phase crystal structure, based on an
orthorhombic distortion of the diamond structure, for the ground-state
-phase of plutonium. Electronic-structure calculations in the
generalized-gradient approximation give approximately the same total energy for
the two structures. Interestingly, our new pseudo-phase structure is the same
as the Pu -phase structure except with very different b/a and c/a
ratios. We show how the contraction relative to the phase, principally
in the direction, leads to an -like structure in the [0,1,1] plane.
This is an important link between two complex structures of plutonium and opens
new possibilities for exploring the very rich phase diagram of Pu through
theoretical calculations
The dual nature of 5f electrons and origin of heavy fermions in U compounds
We develop a theory for the electronic excitations in UPt which is based
on the localization of two of the electrons. The remaining electron is
delocalized and acquires a large effective mass by inducing intra-atomic
excitations of the localized ones. The measured deHaas-vanAlphen frequencies of
the heavy quasiparticles are explained as well as their anisotropic heavy mass.
A model calculation for a small cluster reveals why only the largest of the
different hopping matrix elements is operative causing the electrons in
other orbitals to localize.Comment: 6 pages, 3 figure
Modeling the actinides with disordered local moments
A first-principles disordered local moment (DLM) picture within the
local-spin-density and coherent potential approximations (LSDA+CPA) of the
actinides is presented. The parameter free theory gives an accurate description
of bond lengths and bulk modulus. The case of -Pu is studied in
particular and the calculated density of states is compared to data from
photo-electron spectroscopy. The relation between the DLM description, the
dynamical mean field approach and spin-polarized magnetically ordered modeling
is discussed.Comment: 6 pages, 4 figure
A Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of delta-Plutonium and the (001) Surface
The electronic and geometric properties of bulk fcc delta-plutonium and the
quantum size effects in the surface energies and the work functions of the
(001) ultra thin films (UTF) up to 7 layers have been investigated with
periodic density functional theory calculations within the full-potential
linearized augmented-plane wave (FP-LAPW) approach as implemented in the WIEN2k
package. Our calculated equilibrium atomic volume of 178.3 a.u.^3 and bulk
modulus of 24.9 GPa at the fully relativistic level of theory, i.e.
spin-polarization and spin-orbit coupling included, are in good agreement with
the experimental values of 168.2 a.u.^3 and 25 GPa (593 K), respectively. The
calculated equilibrium lattice constants at different levels of approximation
are used in the surface properties calculations for the thin films. The surface
energy is found to be rapidly converged with the semi-infinite surface energy
predicted to be 0.692eV at the fully-relativistic level.Comment: 27 pages,8 figure
Comment on "On the importance of the free energy for elasticity under pressure"
Marcus et al. (Marcus P, Ma H and Qiu S L 2002 J. Phys.: Condens. Matter 14
L525) claim that thermodynamic properties of materials under pressure must be
computed using the Gibbs free energy , rather than the internal energy .
Marcus et al. state that ``The minima of , but not of , give the
equilibrium structure; the second derivatives of , but not of , with
respect to strains at the equilibrium structure give the equilibrium elastic
constants.'' Both statements are incorrect.Comment: Commen
Thermal Equation of State of Tantalum
We have investigated the thermal equation of state of tantalum from first
principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential
methods for pressures up to 300 GPa and temperatures up to 10000 K. The
equation of state at zero temperature was computed using LAPW. For finite
temperatures, mixed basis pseudopotential computations were performed for 54
atom supercells. The vibrational contributions were obtained by computing the
partition function using the particle in a cell model, and the the finite
temperature electronic free energy was obtained from the LAPW band structures.
We discuss the behavior of thermal equation of state parameters such as the
Gr\"uneisen parameter , , the thermal expansivity , the
Anderson-Gr\"uneisen parameter as functions of pressure and
temperature. The calculated Hugoniot shows excellent agreement with shock-wave
experiments. An electronic topological transition was found at approximately
200 GPa
The influence of defects on magnetic properties of fcc-Pu
The influence of vacancies and interstitial atoms on magnetism in Pu has been
considered in frames of the Density Functional Theory (DFT). The relaxation of
crystal structure arising due to different types of defects was calculated
using the molecular dynamic method with modified embedded atom model (MEAM).
The LDA+U+SO (Local Density Approximation with explicit inclusion of Coulomb
and spin-orbital interactions) method in matrix invariant form was applied to
describe correlation effects in Pu with these types of defects. The
calculations show that both vacancies and interstitials give rise to local
moments in -shell of Pu in good agreement with experimental data for
annealed Pu. Magnetism appears due to destroying of delicate balance between
spin-orbital and exchange interactions.Comment: 13 pages, 4 figure
- …