Dresden 2003 – scientific programme

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MA: Magnetismus

MA 26: Elektronentheorie

MA 26.1: Talk

Thursday, March 27, 2003, 15:15–15:30, HSZ/401

Relativistic effects on the electronic structure of solids — •Ingo Opahle, Ulrike Nitzsche, Manuel Richter, Klaus Koepernik, and Helmut Eschrig — IFW Dresden, P.O.B. 270016, D-01171 Dresden, Germany

The importance of relativistic effects for the electronic structure of solids is demonstrated on a number of examples. Most electronic structure schemes rely on approximative treatments of relativity, e.g. on a basis constructed from spin eigenstates (second variation method). Recently, severe problems with this method regarding the calculation of atomic volumes for heavy elements were reported [1]. The relativistic FPLO-method [2] solves the full 4-component Kohn-Sham-Dirac equation, circumventing the mentioned approximation. A brief introduction to the basic ideas of the method with a special focus on the application to magnetic compounds is given. Using this method atomic volumes and bulk moduli of all light actinides and anisotropy properties of magnetic Co compounds have been calculated. A critical comparison with data from the literature is given.

[1] L. Nordström et al., PRB 63 (2000) 035103.

[2] I. Opahle, PhD thesis, TU Dresden, 2001.