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Structural and magnetic properties of Fe/ZnSe(001) interfaces

Sanyal, Biplab LU and Mirbt, S (2002) In Physical Review B (Condensed Matter and Materials Physics) 65(14).
Abstract
We have performed first-principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5-10 ML) on top of a ZnSe(001) substrate. Both Zn- and Se-terminated interfaces have been explored. Total energy calculations show that Se segregates at the surface, which is in agreement with recent experiments. For both Zn and Se terminations, the interface Fe magnetic moments are higher than the bulk bcc Fe moment. We have also investigated the effect of adding Fe atoms on top of a reconstructed ZnSe surface to explore the role of the reconstruction of semiconductor... (More)
We have performed first-principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5-10 ML) on top of a ZnSe(001) substrate. Both Zn- and Se-terminated interfaces have been explored. Total energy calculations show that Se segregates at the surface, which is in agreement with recent experiments. For both Zn and Se terminations, the interface Fe magnetic moments are higher than the bulk bcc Fe moment. We have also investigated the effect of adding Fe atoms on top of a reconstructed ZnSe surface to explore the role of the reconstruction of semiconductor surfaces in determining properties of metal-semiconductor interfaces. Fe breaks the Se dimer bond formed for a Se-rich (2x1) reconstructed surface. Finally, we looked at the reverse growth, i.e., growth of Zn and Se atoms on a bcc Fe(001) substrate to investigate the properties of the second interface of a magnetotunnel junction. The results are in good agreement with the theoretical and experimental results, wherever available. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
65
issue
14
publisher
American Physical Society
external identifiers
  • wos:000174980300090
  • scopus:0036538044
ISSN
1098-0121
DOI
10.1103/PhysRevB.65.144435
language
English
LU publication?
yes
id
521858ef-d7f9-4d57-a647-092614c4baf3 (old id 340176)
date added to LUP
2007-11-12 15:08:54
date last changed
2017-01-01 06:59:06
@article{521858ef-d7f9-4d57-a647-092614c4baf3,
  abstract     = {We have performed first-principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5-10 ML) on top of a ZnSe(001) substrate. Both Zn- and Se-terminated interfaces have been explored. Total energy calculations show that Se segregates at the surface, which is in agreement with recent experiments. For both Zn and Se terminations, the interface Fe magnetic moments are higher than the bulk bcc Fe moment. We have also investigated the effect of adding Fe atoms on top of a reconstructed ZnSe surface to explore the role of the reconstruction of semiconductor surfaces in determining properties of metal-semiconductor interfaces. Fe breaks the Se dimer bond formed for a Se-rich (2x1) reconstructed surface. Finally, we looked at the reverse growth, i.e., growth of Zn and Se atoms on a bcc Fe(001) substrate to investigate the properties of the second interface of a magnetotunnel junction. The results are in good agreement with the theoretical and experimental results, wherever available.},
  author       = {Sanyal, Biplab and Mirbt, S},
  issn         = {1098-0121},
  language     = {eng},
  number       = {14},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Structural and magnetic properties of Fe/ZnSe(001) interfaces},
  url          = {http://dx.doi.org/10.1103/PhysRevB.65.144435},
  volume       = {65},
  year         = {2002},
}