Zinc-blende MnN bilayer formation on the GaN(111) surface S.J. Gutierrez-Ojeda a , J. Guerrero-S  anchez b, * , R. Garcia-Diaz c , A. Ramirez- Torres d , Noboru Takeuchi b , Gregorio H. Cocoletzi a a Benemerita Universidad Aut onoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla, 72570, Mexico b Centro de Nanociencias y Nanotecnologia, Universidad Nacional Aut onoma de Mexico, Apartado Postal 14, Ensenada, Baja California, 22800, Mexico c Facultad de Ciencias Fisico Matematicas, Universidad Autonoma de Coahuila, Camporredondo, 25000, Saltillo, Coah, Mexico d Instituto Tecnol ogico Superior de Zacapoaxtla, Carretera a Acuaco Zacapoaxtla Kil ometro 8, Totoltepec, 73680, Zacapoaxtla, Pue., Mexico article info Article history: Received 10 April 2017 Accepted 10 April 2017 Keywords: DFT Adsorption MnN bilayer formation Antiferromagnetic behavior abstract Atomic layers of manganese nitride, deposited on the cubic gallium nitride (111) surface, are investigated using spin polarized periodic density functional theory calculations. The adsorption of a manganese atom has been evaluated at different high symmetry sites. Incorporation into the GaN substrate by replacing gallium atoms drives the formation of a site in which the displaced Ga atom forms bonds with Ga atoms at the surface. This energetically favorable configuration shows a ferromagnetic alignment. Surface formation energy calculations demonstrate that when a full Mn ML is incorporated into the GaN structure, a Ga ML on top of a MnN bilayer may be formed for very Ga-rich conditions. On the other hand, when a full Mn ML is deposited on top of the nitrogen terminated surface, an epitaxial MnN bilayer is formed with antiferromagnetic characteristics. Density of states and partial density of states are reported to show the antiferromagnetic alignment in both structures. This behavior is mainly induced by the Mn-d orbitals. © 2017 Elsevier Ltd. All rights reserved. 1. Introduction Although it is well known that the ground state structure of gallium nitride (GaN) is wurtzite, it is also possible to grow a cubic zinc-blende phase [1,2]. Wurtzite GaN displays a large band gap of 3.4 eV [3], while the cubic structure exhibits a smaller energy gap of 3.18 eV [1]. Experimental evidence [1] has demonstrated that both phases, cubic and wurtzite, may coexist in samples grown by molecular beam epitaxy. Since both, cubic and hexagonal GaN, are large band gap semiconductors, they can be used in a wide range of applications [4e7]. For example, GaN may be used to form alloys with some other group IIIA atoms to tune its properties by means of band gap engineering, either in the wurtzite [8,9], or zinc blende [1,2] phases. These alloys may be a key component in the construction of light emitting diodes [10], lasers [11], high electron mobility transistors [12], and even for applications in the photo-voltaic industry [13]. Other interesting and potentially applicable effects may also appear in wide band gap semiconductors after incorporation of magnetic transition metals. For example, many reports have been published about the formation of diluted magnetic semiconductors based on wurtzite gallium nitride [14e17]. Also, the magnetic behavior induced by Manganese [16,17], Chromium, Iron, Cobalt, or Nickel [18e21] incorporated in wurtzide GaN * Corresponding author. E-mail address: guerrero@cnyn.unam.mx (J. Guerrero-Sanchez). Contents lists available at ScienceDirect Superlattices and Microstructures journal homepage: www.elsevier.com/locate/superlattices http://dx.doi.org/10.1016/j.spmi.2017.04.022 0749-6036/© 2017 Elsevier Ltd. All rights reserved. Superlattices and Microstructures 107 (2017) 189e196