Dresden 2009 – scientific programme

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MA: Fachverband Magnetismus

MA 24: Magnetic Semiconductors

MA 24.16: Talk

Wednesday, March 25, 2009, 18:45–19:00, HSZ 401

Impurity formation energies and effective interactions in DMS — Vaclav Drchal and •Josef Kudrnovsky — Institute of Physics, AS CR, Praha, Czech Republic

We use a recently developed method (Phil. Mag. 88 (2008), 2777) based on the TB-LMTO scheme to calculate the electronic structure of atomic clusters embedded in an ideal crystal or in an effective medium that represents a random alloy. We determine from the first principles impurity formation energies and effective interatomic interactions (i.e. the parameters of the alloy Ising Hamiltonian that governs structural stability of materials) and exchange interactions (i.e. parameters of the Heisenberg Hamiltonian that determines the magnetic structure). We will present the results for impurities in (Ga,Mn)As alloys and for vacancies and alkali metal impurities in zirconia that can induce the the so-called d0-magnetism.