A Z AlZahrani et al 2009 J. Phys.: Condens. Matter 21 485504 doi:10.1088/0953-8984/21/48/485504
A Z AlZahrani1, G P Srivastava1, R Garg2 and M A Migliorato2
Show affiliationsBased on ab initio calculations, we have investigated the atomic geometry, electronic properties and magnetic properties of Mn incorporation in GaAs. The inclusion of the Hubbard potential U in the calculation (namely with the σGGA+U scheme) results in the optimized geometry being contracted by approximately 2% relative to the relaxed geometry obtained by the (σGGA) method. Within both the σGGA and σGGA+U schemes the Mn impurity in bulk GaAs behaves like a d-hole with the majority spin state lying at 0.25 eV above the Fermi level. Theoretically simulated STM images for Mn/GaAs(110) indicate round protrusions at As sites and Ga sites, the latter being dependent on the Mn adsorption site (i.e. in different atomic layers). These results are supportive of a previous experimental STM image obtained with a very low Mn concentration.
71.20.Nr Semiconductor compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
75.30.Cr Saturation moments and magnetic susceptibilities
73.20.Hb Impurity and defect levels; energy states of adsorbed species
Condensed matter: electrical, magnetic and optical
Issue 48 (2 December 2009)
Received 22 September 2009, in final form 19 October 2009
Published 11 November 2009
A Z AlZahrani et al 2009 J. Phys.: Condens. Matter 21 485504
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