Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

1998 ◽  
Vol 109 (10) ◽  
pp. 3875-3881 ◽  
Author(s):  
P. Jeffrey Hay ◽  
Richard L. Martin
Keyword(s):  
Density Functional ◽  
Vibrational Frequencies ◽  
Theoretical Studies ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Effective Core Potentials

Computational studies of hydrogen-related complexes in semiconductors

1995 ◽  
Vol 350 (1693) ◽  
pp. 203-214 ◽  
Keyword(s):  
Density Functional ◽  
Finite Extension ◽  
Equilibrium Structure ◽  
Computational Techniques ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Cluster Calculations ◽  
Localized Defects ◽  
Different Levels

The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the cal­culated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is neces­sary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.

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