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First principle calculations of zinc blende superlattice surfaces and multilayers with ferromagnetic dopants

Wronka A.

Materials Science Poland

2007

Vol. 25, No. 2

527--532

In order to understand conditions for appearance of half-metallicity in MnAs/AsGa(001) digital alloy superlattices, we calculated the electronic and magnetic structure of zinc blende multilayers in various ab initio supercell geometries for ferromagnetic dopants (Fe, Cr). The bulk atomic structure model is extended allowing consideration of the surface ferromagnetic metal monolayer (Fe, Cr) in the slab approximation. The calculations were performed using the density functional theory (DFT) method within the full-potential and linearized augmented plane-wave (LAPW) approach. This work presents detailed information about total and atom projected density of states (DOS) functions in the surface region of the investigated systems. Our interest was to look for common trends and differences in the electronic structures for different locations of ferromagnetic adatoms and surface monolayer (Fe, Cr) in the zinc blende digital alloy surfaces and multilayers.

First principles calculations of zinc blende superlattices with ferromagnetic dopants

Wronka A.

Materials Science Poland

2006

Vol. 24, No. 3

725--730

Technological advances in device micro- and nano-fabrication over the past decade has enabled a variety of novel heterojunction device structures to be made in various spintronic device applications [1]. Among these, diluted and digital ferromagnetic half metallic heterostructures and multilayers with ferromagnetic dopants exhibit a rich variety of features, with the potential for future generations of electronic devices with improved sensitivity and higher packing density. We investigate the electronic and magnetic structure of the three component Fe/MnAs/AsGa(0,0,1) thin superlattices in the different supercell geometry. The calculations are performed by means of the density functional theory (DFT) method within the general gradient approximation with ultrasoft pseudopotentials, plane-wave basis and non-colinear magnetism. In our DFT calculations we have found that the half metallicity (HM) of MnAs/AsGa digital alloys can be destroyed by Fe submonolayers embedded in these materials.