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Title: Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces

Abstract

Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Finally, our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

Authors:
 [1]; ORCiD logo [2];  [2];  [3];  [4]; ORCiD logo [2]
  1. Ohio Univ., Athens, OH (United States). Nanoscale and Quantum Phenomena Inst.; Benemérita Univ. Autónoma de Puebla, Puebla (Mexico). Inst. de Física “Ing Luis Rivera Terrazas”
  2. Ohio Univ., Athens, OH (United States). Nanoscale and Quantum Phenomena Inst.
  3. Ohio Univ., Athens, OH (United States). Nanoscale and Quantum Phenomena Inst.; Univ. Nacional Autónoma de México, Ensenada, Baja California (Mexico). Centro de Nanociencias y Nanotecnologia
  4. Benemérita Univ. Autónoma de Puebla, Puebla (Mexico). Inst. de Física “Ing Luis Rivera Terrazas”
Publication Date:
Research Org.:
Ohio Univ., Athens, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1737519
Alternate Identifier(s):
OSTI ID: 1247581
Report Number(s):
8-1
Journal ID: ISSN 0169-4332
Grant/Contract Number:  
FG02-06ER46317
Resource Type:
Accepted Manuscript
Journal Name:
Applied Surface Science
Additional Journal Information:
Journal Volume: 355; Journal ID: ISSN 0169-4332
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Manganese nitride; first-principles total energy calculations; density of states; Tersoff-Hamann simulations

Citation Formats

Guerrero-Sánchez, J., Mandru, Andrada-Oana, Wang, Kangkang, Takeuchi, Noboru, Cocoletzi, Gregorio H., and Smith, Arthur R. Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces. United States: N. p., 2015. Web. doi:10.1016/j.apsusc.2015.06.139.
Guerrero-Sánchez, J., Mandru, Andrada-Oana, Wang, Kangkang, Takeuchi, Noboru, Cocoletzi, Gregorio H., & Smith, Arthur R. Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces. United States. doi:https://doi.org/10.1016/j.apsusc.2015.06.139
Guerrero-Sánchez, J., Mandru, Andrada-Oana, Wang, Kangkang, Takeuchi, Noboru, Cocoletzi, Gregorio H., and Smith, Arthur R. Fri . "Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces". United States. doi:https://doi.org/10.1016/j.apsusc.2015.06.139. https://www.osti.gov/servlets/purl/1737519.
@article{osti_1737519,
title = {Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces},
author = {Guerrero-Sánchez, J. and Mandru, Andrada-Oana and Wang, Kangkang and Takeuchi, Noboru and Cocoletzi, Gregorio H. and Smith, Arthur R.},
abstractNote = {Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Finally, our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.},
doi = {10.1016/j.apsusc.2015.06.139},
journal = {Applied Surface Science},
number = ,
volume = 355,
place = {United States},
year = {2015},
month = {7}
}

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    Works referencing / citing this record:

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