Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors

A. Stroppa, S. Picozzi, A. Continenza, Arthur J Freeman

Research output: Contribution to journalArticle

177 Citations (Scopus)

Abstract

Accurate ab initio full-potential augmented plane wave (FLAPW) electronic calculations within density functional theory in both local density and generalized gradient approximations have been performed for Mn xGe1-x and MnxSi1-x ordered alloys, focusing on their electronic and magnetic properties as a function of the host semiconducting matrix (i.e., Si vs Ge), the Mn concentration, and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As expected, Mn is found to be a source of holes and localized magnetic moments of about 3 μB/Mn. The results show that irrespective of the Mn content, the Ge-based systems are very close to half-metallicity, whereas the Si-based structures just miss the half-metallic behavior due to the crossing of the Fermi level by the lowest conduction bands. Moreover, the ferromagnetic alignment is favored compared to the antiferromagnetic one, with its stabilization generally increasing with Mn content; this is in agreement with recent experimental findings for MnGe systems and supports the view that this class of ferromagnetic semiconductors constitute basic spintronic materials.

Original languageEnglish
Article number155203
Pages (from-to)1552031-1552039
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume68
Issue number15
Publication statusPublished - Oct 2003

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Ferromagnetism
ferromagnetism
Electronic structure
alignment
Semiconductor materials
electronic structure
Magnetoelectronics
Magnetic moments
Fermi level
Conduction bands
electronics
Electronic properties
metallicity
Density functional theory
Magnetic properties
conduction bands
plane waves
Stabilization
stabilization
magnetic moments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors. / Stroppa, A.; Picozzi, S.; Continenza, A.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 68, No. 15, 155203, 10.2003, p. 1552031-1552039.

Research output: Contribution to journalArticle

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