Electronic Structure and Photoemission in Plutonium Chalcogenides

2008 ◽  
Vol 1104 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Thomas Gouder
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Ground State ◽  
Mixed Valence ◽  
Mean Field ◽  
Photoelectron Spectra ◽  
Magnetic Ground State ◽  
Good Agreement

AbstractThe electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

Electronic Structure Theory of the Ground State and Photoemission Spectra of Non-Magnetic δ-Pu, fcc-Am, and Pu-Am Alloys

2006 ◽  
Vol 986 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Jindrich Kolorenc ◽  
Vaclav Drchal
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Lattice Expansion ◽  
Magnetic Ground State ◽  
Band Theory ◽  
The Mean ◽  
Alloys And Compounds ◽  
Good Agreement

AbstractThe around-the-mean-field version of the LDA+U correlated band theory is applied to investigate the electronic and magnetic structure of δ-Pu, Am, their alloys and compounds. It gives correct non-magnetic ground state for Pu and Am, and provides a good agreement with experimental equilibrium volumes and bulk moduli. For Pu-Am alloys, despite a lattice expansion caused by the Am atoms, neither tendency to 5f localization nor formation of local

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

scholarly journals Study of sub-barrier fusion of 36S+50Ti,51V systems

2019 ◽  
Vol 223 ◽  
pp. 01013
Author(s):  
Giulia Colucci ◽  
Giovanna Montagnoli ◽  
Alberto M. Stefanini ◽  
Kouichi Hagino ◽  
Antonio Caciolli ◽  
...  
Keyword(s):  
Experimental Data ◽  
Comparative Study ◽  
Excitation Function ◽  
Ground State ◽  
Weak Coupling ◽  
Coupling Scheme ◽  
Excitation Functions ◽  
Coupled Channels ◽  
Barrier Distribution ◽  
Good Agreement

A detailed comparative study of the sub-barrier fusion of the two near-by systems 36S+50Ti,51V was performed at the National Laboratories of Legnaro (INFN). Aim of the experiment was the investigation of possible effects of the non-zero spin of the ground state of the 51V nucleus on the sub-barrier excitation function, and in particular on the shape of the barrier distribution. The results sh w that the two measured excitation functions are very similar down to the level of 20 - 30 μb. The same is observed for the two barrier distributions. Coupled-channels calculations have been performed and are in good agreement with the experimental data. This result indicates that the low-lying levels in 51V can be interpreted in the weak-coupling scheme, that is, 51V(I) = 50Ti(2+)⊗ p(1 f7/2).

Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

1985 ◽  
Vol 63 (7) ◽  
pp. 1982-1987 ◽  
Author(s):  
Mario Morin ◽  
Aniko E. Foti ◽  
Dennis R. Salahub
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Local Minimum ◽  
Local Density ◽  
Molecular And Electronic Structure ◽  
Ground State Geometry ◽  
Good Agreement

LCAO local density calculations for ozone yield a ground state geometry in good agreement with experiment (R = 1.27 Å vs. 1.278 Å (exp.), θ = 117.5° vs. 116.8° (exp.)). A second local minimum is found about 45 kcal/mol higher for a cyclic geometry (R = 1.44 Å, θ = 60°). For S3 the calculations predict a bent ground state (R = 2.00 Å, θ = 116°) with the cyclic geometry (R = 2.125 Å, θ = 58°) about 15 kcal/mol higher.

GROUND STATE PROPERTIES OF EXTREME NEUTRON RICH ISOTOPES OBSERVED: A RELATIVISTIC MEAN FIELD APPROACH

2011 ◽  
Vol 20 (11) ◽  
pp. 2293-2303 ◽  
Author(s):  
PROVASH MALI
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Mass Region ◽  
Binding Energies ◽  
Droplet Model ◽  
Shell Effects ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Neutron Rich Isotopes ◽  
Good Agreement

The ground state properties namely the binding energy, the root mean square (rms) radius (neutron, proton and charge) and the deformation parameter of 45 newly identified neutron-rich isotopes in the A~71–152 mass region have been predicted in the relativistic mean filed (RMF) framework along with the Bardeen–Cooper–Schrieffer (BCS) type of pairing. Validity of the RMF results with the NL3 effective force are tested for odd-A Zn and Rh isotopic chains without taking the time reversal symmetry breaking effects into consideration. The RMF prediction on the binding energies are in good agreement with the empirical/finite-range droplet model calculation. The shell effects on the rms radii of odd-A Zn and Rh isotopes are nicely reproduced. The possibility of shape-coexistence in the newly identified nuclei is discussed.

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