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Anglický jazyk
Orbital Polarization in Relativistic Density Functional Theory
Autor: Mahdi Sargolzaei
The description of orbital magnetism by means of modern density functional approaches is considerably less advanced than the evaluation of spin-related magnetic properties. A frequently practiced cure for orbital magnetism are empirical orbital corrections.... Viac o knihe
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O knihe
The description of orbital magnetism by means of modern density functional approaches is considerably less advanced than the evaluation of spin-related magnetic properties. A frequently practiced cure for orbital magnetism are empirical orbital corrections. In the simplest and mostly used version a term proportional to the square of the angular momentum expectation value is added to the exchange and correlation energy for each atom . There is, hitherto, no systematic derivation of the OP corrections from density functional theory. Such a derivation will be given in this book in the framework of the current density functional theory based on the Kohn-Sham-Dirac equation that provides a natural route to orbital magnetism. Related orbital polarization energies of 3d and 4f ions are evaluated.
- Vydavateľstvo: LAP LAMBERT Academic Publishing
- Rok vydania: 2010
- Formát: Paperback
- Rozmer: 220 x 150 mm
- Jazyk: Anglický jazyk
- ISBN: 9783838373454
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