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:
-
- 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”
- Ohio Univ., Athens, OH (United States). Nanoscale and Quantum Phenomena Inst.
- 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
- 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; TRN: US2205335
- 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. 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. 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 = {Fri Jul 17 00:00:00 EDT 2015},
month = {Fri Jul 17 00:00:00 EDT 2015}
}
Web of Science
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Works referencing / citing this record:
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