Structural, electronic and magnetic properties of the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions: Spin polarized first principles total energy calculations

Garcia-Diaz, Reyes; Cocoletzi, Gregorio H.; Mandru, Andrada-Oana; Wang, Kangkang; Smith, Arthur R.; Takeuchi, Noboru

doi:10.1016/j.apsusc.2017.04.241

Title: Structural, electronic and magnetic properties of the MnGa(111)-1 $$\times$$ 2 and 2 $$\times$$ 2 reconstructions: Spin polarized first principles total energy calculations

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Abstract

In this work, using first principles total energy calculations within the periodic spin polarized density functional theory, we have investigated the structural, electronic, and magnetic properties of manganese gallium (MnGa) alloys. Specifically, we explore the MnGa(111)-1 $$\times$$ 2 and 2 $$\times$$ 2 reconstructions. The surface formation energies reveal that selected substitutions occur under Mn (Ga) rich growth conditions. Structures with top layers missing all Mn (Ga) atoms and two layers deep substitutions are also investigated. However, the formation energy shows that these structures are less favorable. For the stable structures, the magnetic properties per layer are proportional to the Mn:Ga ratio. Also, the density of states shows that the MnGa surfaces are metallic. The projected density of states shows that the electronic states in the vicinity of the Fermi level are due mainly to the manganese 3d orbitals. However charge density plots reveal that Mn 3d electrons are closer to the nucleus than Ga sp electrons. Consequently, experimental scanning tunneling microscopy images reveal periodically-arranged bright features, corresponding to the Ga atoms.

Authors:

Garcia-Diaz, Reyes ^[1]; Cocoletzi, Gregorio H. ^[1]; Mandru, Andrada-Oana ^[2]; Wang, Kangkang ^[2]; Smith, Arthur R. ^[2]; Takeuchi, Noboru ^[3]

Benemérita Univ. Autónoma de Puebla (Mexico)
Ohio Univ., Athens, OH (United States)
Univ. Nacional Autonoma de Mexico (UNAM), Baja California (Mexico)

Publication Date:: Sat May 06 00:00:00 EDT 2017

Research Org.:: Ohio Univ., Athens, OH (United States)

Sponsoring Org.:: Consejo Nacional de Ciencia y Tecnología (CONACYT); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

OSTI Identifier:: 1538011

Alternate Identifier(s):: OSTI ID: 1397082

Grant/Contract Number:: FG02-06ER46317; 31/EXC/06-G

Resource Type:: Accepted Manuscript

Journal Name:: Applied Surface Science

Additional Journal Information:: Journal Volume: 419; Journal Issue: C; Journal ID: ISSN 0169-4332

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Chemistry; Materials Science; Physics; MnGa; Thin films; STM; DFT

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                    Garcia-Diaz, Reyes, Cocoletzi, Gregorio H., Mandru, Andrada-Oana, Wang, Kangkang, Smith, Arthur R., and Takeuchi, Noboru. Structural, electronic and magnetic properties of the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions: Spin polarized first principles total energy calculations.  United States: N. p., 2017. 
Web.  doi:10.1016/j.apsusc.2017.04.241.

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                    Garcia-Diaz, Reyes, Cocoletzi, Gregorio H., Mandru, Andrada-Oana, Wang, Kangkang, Smith, Arthur R., & Takeuchi, Noboru. Structural, electronic and magnetic properties of the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions: Spin polarized first principles total energy calculations.  United States.  https://doi.org/10.1016/j.apsusc.2017.04.241

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                    Garcia-Diaz, Reyes, Cocoletzi, Gregorio H., Mandru, Andrada-Oana, Wang, Kangkang, Smith, Arthur R., and Takeuchi, Noboru. Sat .  
"Structural, electronic and magnetic properties of the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions: Spin polarized first principles total energy calculations".  United States.  https://doi.org/10.1016/j.apsusc.2017.04.241.  https://www.osti.gov/servlets/purl/1538011.

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@article{osti_1538011,

  title        = {Structural, electronic and magnetic properties of the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions: Spin polarized first principles total energy calculations},

  author       = {Garcia-Diaz, Reyes and Cocoletzi, Gregorio H. and Mandru, Andrada-Oana and Wang, Kangkang and Smith, Arthur R. and Takeuchi, Noboru},

  abstractNote = {In this work, using first principles total energy calculations within the periodic spin polarized density functional theory, we have investigated the structural, electronic, and magnetic properties of manganese gallium (MnGa) alloys. Specifically, we explore the MnGa(111)-1 $\times$ 2 and 2 $\times$ 2 reconstructions. The surface formation energies reveal that selected substitutions occur under Mn (Ga) rich growth conditions. Structures with top layers missing all Mn (Ga) atoms and two layers deep substitutions are also investigated. However, the formation energy shows that these structures are less favorable. For the stable structures, the magnetic properties per layer are proportional to the Mn:Ga ratio. Also, the density of states shows that the MnGa surfaces are metallic. The projected density of states shows that the electronic states in the vicinity of the Fermi level are due mainly to the manganese 3d orbitals. However charge density plots reveal that Mn 3d electrons are closer to the nucleus than Ga sp electrons. Consequently, experimental scanning tunneling microscopy images reveal periodically-arranged bright features, corresponding to the Ga atoms.},

  doi          = {10.1016/j.apsusc.2017.04.241},

  journal      = {Applied Surface Science},

  number       = C,

  volume       = 419,

  place        = {United States},

  year         = {Sat May 06 00:00:00 EDT 2017},

  month        = {Sat May 06 00:00:00 EDT 2017}

}

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