Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies

Jonathan Guerrero-Sanchez, J. Castro-Medina 1 , J. F. Rivas-Silva 1 , Noboru Takeuchi 2 , L. Morales de la Garza 2 , J. Varalda 3 , D. H. Mosca 3  and Gregorio H. Cocoletzi 1
  • 1 Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, México
  • 2 Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Ensenada Baja California, México
  • 3 Universidade Federal do Parana, Laboratorio de Superficies e Interfaces, C. P. 19044 81531-990 Curitiba PR, Brazil


Mn adsorption on the GaAs(111)–(1×1)B surface electronic and magnetic properties are investigated using first principles total energy calculations within the periodic spin polarized density functional theory. Results show that one Mn atom adsorption on top of the surface drives to an interstitial Mn atom. The interstitial atom is bonded to three first monolayer As atoms forming a chain-like structure. This stable structure has a ferromagnetic behavior with a Mn magnetic moment of ∼ 3.98 μB. The Mn coverage increase yields a stable structure with the creation of an interstitial Mn layer, which in turn gives rise to a GaMnAs like alloy at the surface. The layer displays a ferromagnetic characteristic with magnetic moment of ∼ 4.40 μB. A surface formation energy analysis of all these stable structures shows that one Mn interstitial monolayer and a Mn interstitial atom may coexist. Density of states shows that there is an important contribution of the Mn atoms to the occupied and unoccupied states. The DOS of one Mn monolayer is metallic with the most important contribution around the Fermi level coming from the Ga-p and Mn-d orbitals.

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Founded in 1887, the Zeitschrift für Physikalische Chemie covers the main developments in physical chemistry, placing with an emphasis on experimental research. It represents a combination ofdiscusses reaction kinetics and spectroscopy, surface research and electrochemistry, thermodynamics and the structure analysis of matter in its various conditions, among other topics.