Orbital Polarization in Relativistic Density Functional Theory - Sargolzaei, Mahdi
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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…mehr

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Produktbeschreibung
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.
Autorenporträt
Dr Mahdi Sargolzaei Born 1976 in Mashhad/Iran. Ph.D at TU Dresden (2006), Post- Doctoral Assistant at UCSB California (2008). Assistant Professor of Physics at Iran University of Science and Technology (IUST). Head of a Computational Material Science Center at IUST. Scientific member at Department of Nano-Sciences, IPM, Tehran.