Nitrogen-induced reconstructions on the Cr(001) surface

Ventura-Macias, Emiliano; Guerrero-Sánchez, J.; Corbett, J. P.; Smith, A. R.; Takeuchi, Noboru

doi:10.1016/j.apsusc.2019.04.126

Title: Nitrogen-induced reconstructions on the Cr(001) surface

Abstract

Here, we use spin-polarized density functional theory to describe the surface reconstructions formed when the Cr(001) surface is exposed to nitrogen. Our primary goal is to clarify the atomic structure of the N induced c(2x2) Cr(001) reconstruction and to study its properties. After analyzing the relative stability of several models with a ½ monolayer of N atoms on the surface, it was found that only two models were stable for different growth conditions. The first stable model shows two N atoms (per cell) adsorbed on hollow sites following a diagonal pattern. In the second, N atoms replace Cr atoms of the first monolayer, and after optimization, they end up in almost second layer positions. To compare with scanning tunneling microscopy experiments, simulated STM images, using the Tersoff-Hamann approximation, were obtained. Our two models can explain the two different c(2x2) Cr(001) reconstructions observed experimentally. The magnetic properties, such as magnetic moments and alignments, are discussed compared with experimental values.

Authors:

^[1]; Guerrero-Sánchez, J. ^[2]; Corbett, J. P. ^[3]; Smith, A. R. ^[3]; Takeuchi, Noboru ^[2]

Univ. Nacional Autónoma de México, Ensenada, (México); Centro de Investigación Científica y Estudios Superiores de Ensenada (México)
Univ. Nacional Autónoma de México, Ensenada, (México)
Ohio Univ., Athens, OH (United States)

Publication Date:: Thu Apr 11 00:00:00 EDT 2019

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE

OSTI Identifier:: 1609752

Alternate Identifier(s):: OSTI ID: 1776963

Grant/Contract Number:: FG02-06ER46317

Resource Type:: Accepted Manuscript

Journal Name:: Applied Surface Science

Additional Journal Information:: Journal Volume: 484; Journal Issue: C; Journal ID: ISSN 0169-4332

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Chemistry; Materials Science; Physics; Surface reconstructions; STM images; Antiferromagnetic alignment

Citation Formats


                    Ventura-Macias, Emiliano, Guerrero-Sánchez, J., Corbett, J. P., Smith, A. R., and Takeuchi, Noboru. Nitrogen-induced reconstructions on the Cr(001) surface.  United States: N. p., 2019. 
Web.  doi:10.1016/j.apsusc.2019.04.126.

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                    Ventura-Macias, Emiliano, Guerrero-Sánchez, J., Corbett, J. P., Smith, A. R., & Takeuchi, Noboru. Nitrogen-induced reconstructions on the Cr(001) surface.  United States.  https://doi.org/10.1016/j.apsusc.2019.04.126

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                    Ventura-Macias, Emiliano, Guerrero-Sánchez, J., Corbett, J. P., Smith, A. R., and Takeuchi, Noboru. Thu .  
"Nitrogen-induced reconstructions on the Cr(001) surface".  United States.  https://doi.org/10.1016/j.apsusc.2019.04.126.  https://www.osti.gov/servlets/purl/1609752.

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@article{osti_1609752,

  title        = {Nitrogen-induced reconstructions on the Cr(001) surface},

  author       = {Ventura-Macias, Emiliano and Guerrero-Sánchez, J. and Corbett, J. P. and Smith, A. R. and Takeuchi, Noboru},

  abstractNote = {Here, we use spin-polarized density functional theory to describe the surface reconstructions formed when the Cr(001) surface is exposed to nitrogen. Our primary goal is to clarify the atomic structure of the N induced c(2x2) Cr(001) reconstruction and to study its properties. After analyzing the relative stability of several models with a ½ monolayer of N atoms on the surface, it was found that only two models were stable for different growth conditions. The first stable model shows two N atoms (per cell) adsorbed on hollow sites following a diagonal pattern. In the second, N atoms replace Cr atoms of the first monolayer, and after optimization, they end up in almost second layer positions. To compare with scanning tunneling microscopy experiments, simulated STM images, using the Tersoff-Hamann approximation, were obtained. Our two models can explain the two different c(2x2) Cr(001) reconstructions observed experimentally. The magnetic properties, such as magnetic moments and alignments, are discussed compared with experimental values.},

  doi          = {10.1016/j.apsusc.2019.04.126},

  journal      = {Applied Surface Science},

  number       = C,

  volume       = 484,

  place        = {United States},

  year         = {Thu Apr 11 00:00:00 EDT 2019},

  month        = {Thu Apr 11 00:00:00 EDT 2019}

}

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Figures / Tables:

Figure 1: Chromium (001) surface (a) high symmetry sites. Possible reconstructions in a 2 x 2 supercell for (b) ¼ monolayer N coverage, (c) ½ monolayer N coverage, and (d) a full N monolayer.

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