Studies of single doping of Mn and Fe in Si to deduce simple guidelines in selecting transition metal elements for growing Si-based spintronic materials

Abstract

Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and 216-atom supercells and a first-principles method based on density functional theory. Between the two transition metal elements (TMEs), atom sizes play an essential role in determining the contraction or the expansion of neighboring atoms around the TME dopant at a substitutional site. At a tetrahedral interstitial site, there is only expansion. Magnetic moments/TME at the two sites are calculated. Physical origins for these inter-related properties are discussed. A few suggestions about the growth of these Si-based alloys are given.

5 figures

References in corpus (3)

• Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
• First principles investigation of transition-metal doped group-IV semiconductors: R${}_x$Y${}_{1-x}$ (R=Cr, Mn, Fe; Y=Si, Ge)
• Origin of large moments in Mn${}_x$Si${}_{1-x}$ at small x

Cited by in corpus (4)

• First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ
• Mn Solid Solutions in Self-Assembled Ge/Si (001) Quantum Dot Heterostructures
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• Atomic-scale detection of magnetic impurity interactions in bulk semiconductors