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First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors

Priya Mahadevan·Alex Zunger
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Abstract

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic details of the hole state such as the symmetry and the orbital character, as well as the nature of the coupling between the hole and the transition metal impurity are determined. This could help in the construction of model Hamiltonians to obtain a description of various properties beyond what current first-principle methods are capable of.

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Priya Mahadevan, Alex Zunger. 2003-09-22. First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors. https://doi.org/10.1103/physrevb.69.115211

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