Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient‐corrected density functional calculations

1995 ◽  
Vol 102 (9) ◽  
pp. 3695-3702 ◽  
Author(s):  
Sai‐Cheong Chung ◽  
Sven Krüger ◽  
Gianfranco Pacchioni ◽  
Notker Rösch
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Relativistic Effects

scholarly journals Relativistic Effects on the Equation-of-State of the Light Actinides

2005 ◽  
Vol 893 ◽  
Author(s):  
Alexander Landa ◽  
Per Söderlind
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Density Functional ◽  
Relativistic Effects ◽  
Model Systems ◽  
Face Centered Cubic ◽  
Electronic Structure Methods ◽  
The Face ◽  
Face Centered ◽  
Structure Calculations

AbstractThe effect of the relativistic spin-orbit (SO)interaction on the bonding in the early actinides has been investigated by means of electronic-structure calculations. Specifically, the equation of state (EOS) for the face-centered cubic (fcc) model systems of these metals has been calculated from the first-principles density-functional (DFT) theory. Traditionally, the SO interaction in electronic-structure methods is implemented as a perturbation to the Hamiltonian that is solved for basis functions that explicitly do not depend on SO coupling. Here this approximation is shown to compare well with the fully relativistic Dirac treatment. It is further shown that SO coupling has a gradually increasing effect on the EOS as one proceeds through the actinides and the effect is diminished as density increases.

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

2015 ◽  
Vol 202 ◽  
pp. 98-102
Author(s):  
Asanee Somdee ◽  
Malliga Suewattana ◽  
Asawin Sinsarp ◽  
Withoon Chunwachirasiri
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional
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