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

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.

scholarly journals Two-term expansion of the ground state one-body density matrix of a mean-field Bose gas

2021 ◽  
Vol 60 (3) ◽  
Author(s):  
Phan Thành Nam ◽  
Marcin Napiórkowski
Keyword(s):  
Density Matrix ◽  
Ground State ◽  
Mean Field ◽  
Interaction Strength ◽  
Bose Gas ◽  
Body Density ◽  
The Mean ◽  
The One ◽  
Mean Field Regime ◽  
Number Of Particles

AbstractWe consider the homogeneous Bose gas on a unit torus in the mean-field regime when the interaction strength is proportional to the inverse of the particle number. In the limit when the number of particles becomes large, we derive a two-term expansion of the one-body density matrix of the ground state. The proof is based on a cubic correction to Bogoliubov’s approximation of the ground state energy and the ground state.

scholarly journals Magnetocaloric Effect in Nanosystems Based on Ferromagnets with Different Curie Temperatures

2021 ◽  
Vol 132 (1) ◽  
pp. 79-93
Author(s):  
M. A. Kuznetsov ◽  
A. B. Drovosekov ◽  
A. A. Fraerman
Keyword(s):  
Field Theory ◽  
Magnetocaloric Effect ◽  
Landau Theory ◽  
Mean Field Theory ◽  
Mean Field ◽  
Maxwell Relation ◽  
Magnetic Cooling ◽  
The Mean ◽  
Curie Temperatures ◽  
Good Agreement

Abstract The magnetocaloric effect in nanosystems based on exchange-coupled ferromagnets with different Curie temperatures is calculated within the mean-field theory. Good agreement between the results of the mean-field theory and the Landau theory, valid near the critical phase transition temperature, is demonstrated for a flat-layered Fe/Gd/Fe structure. We show that a high magnetic cooling efficiency in this system is attainable in principle and prove the validity of the Maxwell relation, enabling an experimental verification of the predictions made. The theory developed for flat-layered structures is generalized to a granular medium.

A thermodynamic model of hemoglobin suitable for physiological applications

1990 ◽  
Vol 258 (3) ◽  
pp. C563-C577 ◽  
Author(s):  
T. Yoshida ◽  
M. Dembo
Keyword(s):  
Binding Sites ◽  
Electrostatic Interactions ◽  
Mean Field ◽  
Quantitative Model ◽  
Confidence Limits ◽  
Efficient Computation ◽  
Ligand Binding Sites ◽  
The Mean ◽  
Field Formalism ◽  
Good Agreement

We propose a quantitative model of the thermodynamics of hemoglobin in contact with its five major ligands (O2, CO2, Cl-, 2,3-bisphosphoglycerate, and H+). Our model incorporates the two-state formalism of J. Monod, J. Wyman, and J.P. Changeux (J. Mol. Biol. 12: 88-118, 1965) for treatment of quanternary transitions and also the mean field formalism of K. Linderstrom-Lang (C. R. Trav. Lab. Carlsberg Ser. Chim. 15: 1-30, 1924) for treatment of electrostatic interactions. On the basis of this approach, we develop an algorithm for the efficient computation of observable quantities, such as the occupancy of various ligand binding sites, and an objective statistical procedure for determining both maximum likelihood values and confidence limits of all the intrinsic thermodynamic parameters of hemoglobin. Finally, we show that the predictions of our theory are in good agreement with independent experimental observations.

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.

scholarly journals A weak KAM approach to the periodic stationary Hartree equation

2021 ◽  
Vol 28 (6) ◽  
Author(s):  
L. Zanelli ◽  
F. Mandreoli ◽  
F. Cardin
Keyword(s):  
Ground State ◽  
Kam Theory ◽  
Mean Field ◽  
Hartree Equation ◽  
Many Body ◽  
Semiclassical Asymptotics ◽  
The Mean ◽  
Mean Field Asymptotics ◽  
Periodic Setting ◽  
Integral Identities

AbstractWe present, through weak KAM theory, an investigation of the stationary Hartree equation in the periodic setting. More in details, we study the Mean Field asymptotics of quantum many body operators thanks to various integral identities providing the energy of the ground state and the minimum value of the Hartree functional. Finally, the ground state of the multiple-well case is studied in the semiclassical asymptotics thanks to the Agmon metric.

KINETIC ENERGY AND PHASE SEPARATION IN A DOPED ANTIFERROMAGNET

1995 ◽  
Vol 09 (24) ◽  
pp. 1623-1629 ◽  
Author(s):  
XIN XU ◽  
YUN SONG ◽  
SHIPING FENG
Keyword(s):  
Phase Separation ◽  
Kinetic Energy ◽  
Ground State ◽  
Mean Field ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Numerical Result ◽  
The Mean ◽  
State Kinetic

The ground-state kinetic energy of the t-J model is studied within the mean field approximation by using the fermion-spin transformation, the results show that the mean field ground-state kinetic energy is close to the numerical result at under dopings, and roughly consistent with the numerical result at optimal dopings. It is also shown that the frustration term J′ is favourable to diminish the range of the phase seperation in the t-J model.

The nuclear relaxation rate for the itinerant-electron antiferromagnet

1982 ◽  
Vol 60 (5) ◽  
pp. 649-653 ◽  
Author(s):  
M. Crişan ◽  
Zs. Gulácsi
Keyword(s):  
Field Theory ◽  
Relaxation Rate ◽  
Mean Field Theory ◽  
Mean Field ◽  
Band Model ◽  
Itinerant Electron ◽  
Nuclear Relaxation ◽  
The Mean ◽  
Two Band Model ◽  
Good Agreement

The relaxation rate in the nuclear magnetic resonance of the itinerant-electron antiferromagnet was calculated as a function of temperature. A good agreement with the experimental results obtained on CrB2 has been observed. The two band model for the itinerant-electron antiferromagnet for T < TN (TN is the critical temperature) and the mean field theory for the critical region have been used to calculate [Formula: see text] as a function of temperature.

Magneto—Optical Properties of Amorphous TbFe Alloys

1985 ◽  
Vol 58 ◽  
Author(s):  
M. Mansuripur ◽  
M. Ruane ◽  
P. Wolniansky ◽  
S. Chase ◽  
R. Rosenvold
Keyword(s):  
Mean Field ◽  
Hysteresis Loops ◽  
Perpendicular Magnetic Anisotropy ◽  
Field Approximation ◽  
Anisotropy Energy ◽  
Optical Methods ◽  
Mean Field Approximation ◽  
Kerr Rotation ◽  
The Mean ◽  
Good Agreement

ABSTRACTHysteresis loops and anisotropy energy constants are measured in a magneto—optical system that combines Kerr rotation and ellipticity to enhance signal strength. Temperature dependence of the polar Kerr effect is compared with the magnetization of the iron subnetwork in the mean—field approximation and good agreement is obtained. Perpendicular magnetic anisotropy is studied by magneto—optical methods, yielding the first two coefficients of the series expansion of anisotropy energy in terms of the angleof deviation from the easy axis.

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