Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2017: 1.144
5-year IMPACT FACTOR: 1.144

CiteScore 2017: 1.08

SCImago Journal Rank (SJR) 2017: 0.495
Source Normalized Impact per Paper (SNIP) 2017: 0.495

Online
ISSN
2196-7156
See all formats and pricing
More options …
Volume 230, Issue 5-7

Issues

Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies

Jonathan Guerrero-Sanchez
  • Corresponding author
  • Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, México
  • Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Ensenada Baja California, México
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ J. Castro-Medina
  • Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, México
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ J. F. Rivas-Silva
  • Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, México
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Noboru Takeuchi
  • Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Ensenada Baja California, México
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ L. Morales de la Garza
  • Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Ensenada Baja California, México
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ J. Varalda
  • Universidade Federal do Parana, Laboratorio de Superficies e Interfaces, C. P. 19044 81531-990 Curitiba PR, Brazil
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ D. H. Mosca
  • Universidade Federal do Parana, Laboratorio de Superficies e Interfaces, C. P. 19044 81531-990 Curitiba PR, Brazil
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Gregorio H. Cocoletzi
  • Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, México
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2016-02-26 | DOI: https://doi.org/10.1515/zpch-2015-0705

Abstract

Mn adsorption on the GaAs(111)–(1×1)B surface electronic and magnetic properties are investigated using first principles total energy calculations within the periodic spin polarized density functional theory. Results show that one Mn atom adsorption on top of the surface drives to an interstitial Mn atom. The interstitial atom is bonded to three first monolayer As atoms forming a chain-like structure. This stable structure has a ferromagnetic behavior with a Mn magnetic moment of ∼ 3.98 μB. The Mn coverage increase yields a stable structure with the creation of an interstitial Mn layer, which in turn gives rise to a GaMnAs like alloy at the surface. The layer displays a ferromagnetic characteristic with magnetic moment of ∼ 4.40 μB. A surface formation energy analysis of all these stable structures shows that one Mn interstitial monolayer and a Mn interstitial atom may coexist. Density of states shows that there is an important contribution of the Mn atoms to the occupied and unoccupied states. The DOS of one Mn monolayer is metallic with the most important contribution around the Fermi level coming from the Ga-p and Mn-d orbitals.

Keywords: Mn Adsorption; Surface Formation Energy; GaMnAs Alloy; Ferromagnetic Behavior

About the article

Accepted: 2016-01-25

Received: 2015-10-15

Published Online: 2016-02-26

Published in Print: 2016-05-28


Citation Information: Zeitschrift für Physikalische Chemie, Volume 230, Issue 5-7, Pages 943–954, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2015-0705.

Export Citation

©2016 Walter de Gruyter Berlin/Boston.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Júnio C. F. Silva, José D. dos Santos, Carlton A. Taft, João B. L. Martins, and Elson Longo
Journal of Molecular Modeling, 2017, Volume 23, Number 7
[2]
J. Guerrero-Sánchez, M. Lopez-Fuentes, F. Sánchez-Ochoa, Noboru Takeuchi, and Gregorio H. Cocoletzi
RSC Adv., 2016, Volume 6, Number 110, Page 108621

Comments (0)

Please log in or register to comment.
Log in