Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model

2017 ◽  
Vol 44 (3) ◽  
pp. 77-80 ◽  
Author(s):  
M. A. Kazaryan ◽  
S. G. Kuznetsov ◽  
A. V. Obkhodsky ◽  
A. S. Popov
Keyword(s):  
Band Structure ◽  
Cluster Model ◽  
Numerical Study ◽  
Hartree Fock ◽  
Lcao Approximation ◽  
Cyclic Cluster

The cyclic cluster model at hartree-fock level

2014 ◽  
Vol 35 (11) ◽  
pp. 839-846
Author(s):  
Michael F. Peintinger ◽  
Thomas Bredow
Keyword(s):  
Cluster Model ◽  
Hartree Fock ◽  
Cyclic Cluster

Band-structure and cluster-model calculations ofLaCoO3in the low-spin phase

1994 ◽  
Vol 49 (11) ◽  
pp. 7210-7218 ◽  
Author(s):  
M. Abbate ◽  
R. Potze ◽  
G. A. Sawatzky ◽  
A. Fujimori
Keyword(s):  
Band Structure ◽  
Cluster Model ◽  
Model Calculations

scholarly journals RELATIVE MOTION CORRECTION TO FISSION BARRIERS

2008 ◽  
Vol 17 (01) ◽  
pp. 151-159 ◽  
Author(s):  
J. SKALSKI
Keyword(s):  
Relative Motion ◽  
Cluster Model ◽  
Motion Correction ◽  
Mean Field Theory ◽  
Mean Field ◽  
Ternary Fission ◽  
Skyrme Interaction ◽  
Hartree Fock ◽  
Fission Barriers ◽  
The Mean

We discuss the effect of kinetic energy of the relative motion becoming spurious for separate fragments on the selfconsistent mean-field fission barriers. The treatment of the relative motion in the cluster model is contrasted with the necessity of a simpler and approximate approach in the mean-field theory. A scheme of the energy correction to the Hartree-Fock is proposed. The results obtained with the effective Skyrme interaction SLy 6 show that the correction, previously estimated as ~ 8 MeV in A = 70 - 100 nuclei, amounts to 4 MeV in the medium heavy nucleus 198 Hg and to null in 238 U . However, the corrected barrier implies a shorter fission half-life of the latter nucleus. The same effect is expected to lower barriers for multipartition (i.e. ternary fission, etc) and make hyperdeformed minima less stable.

Hartree-Fock polymer band-structure calculations with general atomic functions

1997 ◽  
Vol 55 (4) ◽  
pp. 2079-2088
Author(s):  
J. D. Talman ◽  
J.G. Fripiat ◽  
J. Delhalle
Keyword(s):  
Band Structure ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Structure Calculations

Cyclic-Cluster Mindo/3 Computations of The Lattice Constant and Band Structure of Boron Nitride, Diamond and Silicon Carbide

1989 ◽  
Vol 162 ◽  
Author(s):  
Lawrence C. Snyder ◽  
Arthur H. Edwards ◽  
Peter Deak
Keyword(s):  
Silicon Carbide ◽  
Silicon Nitride ◽  
Boron Nitride ◽  
Band Structure ◽  
Lattice Constant ◽  
Cubic Boron Nitride ◽  
Heat Of Formation ◽  
Computational Scheme ◽  
Neglect Of Differential Overlap ◽  
Cyclic Cluster

ABSTRACTWe have employed a 32 atom cyclic-cluster and the Modified Intermediate Neglect of Differential Overlap (MINDO/3) method to compute the lattice constant, band structure, heat of formation and other properties of cubic boron nitride, diamond and silicon nitride. The computational scheme we have employed will permit studies of defects in these materials.

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