Significant variation of surface spin polarization through group IV atom (C, Si, Ge, Sn) adsorption on Fe3O4(100)

Xia Sun; S. D. Li; Bing Wang; Mitsunori Kurahashi; Andrew Pratt; Yasushi Yamauchi

doi:10.1039/C3CP53272K

Significant variation of surface spin polarization through group IV atom (C, Si, Ge, Sn) adsorption on Fe3O4(100)

Xia Sun, S. D. Li, Bing Wang, Mitsunori Kurahashi, Andrew Pratt, Yasushi Yamauchi

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The adsorption of group IV atoms (C, Si, Ge, Sn) on the magnetite Fe3O4(100) surface is investigated by density functional theory calculations. All these atoms prefer to bond to the surface oxygen atom which has no tetrahedral Fe(A) neighbor. The spin-up surface states of clean Fe3O4(100) are completely removed and half-metallicity is recovered by C adsorption. The spin-up band gap of the C-adsorbed Fe3O4(100) surface is wider than that of the H-adsorbed one and closer to the value of bulk Fe3O4. For the adsorption of other group IV atoms, the adsorbate–substrate interaction decreases and the adsorbate–adsorbate interaction increases with the increase of atomic number Z. As a consequence, the spin polarization varies from −99.4% (C adsorption) to +44.2% (Sn adsorption) for the electronic states of the adsorbed atom integrated from −0.5 eV to the Fermi level. The ability to tune the surface spin polarization by the choice of adsorbate is of significance for magnetite-based spintronic devices.

Original language	English
Pages (from-to)	95-102
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	16
Early online date	28 Oct 2013
DOIs	https://doi.org/10.1039/C3CP53272K
Publication status	Published - 7 Jan 2014

Keywords

Spin polarization
Fe3O4
Atomic adsorption
Surface engineering
Density functional theory

Access to Document

10.1039/C3CP53272K

http://pubs.rsc.org/en/content/articlelanding/2014/cp/c3cp53272k#!divAbstract

Cite this

@article{9e9c29d95c724aadafc6937981b217c7,

title = "Significant variation of surface spin polarization through group IV atom (C, Si, Ge, Sn) adsorption on Fe3O4(100)",

abstract = "The adsorption of group IV atoms (C, Si, Ge, Sn) on the magnetite Fe3O4(100) surface is investigated by density functional theory calculations. All these atoms prefer to bond to the surface oxygen atom which has no tetrahedral Fe(A) neighbor. The spin-up surface states of clean Fe3O4(100) are completely removed and half-metallicity is recovered by C adsorption. The spin-up band gap of the C-adsorbed Fe3O4(100) surface is wider than that of the H-adsorbed one and closer to the value of bulk Fe3O4. For the adsorption of other group IV atoms, the adsorbate–substrate interaction decreases and the adsorbate–adsorbate interaction increases with the increase of atomic number Z. As a consequence, the spin polarization varies from −99.4% (C adsorption) to +44.2% (Sn adsorption) for the electronic states of the adsorbed atom integrated from −0.5 eV to the Fermi level. The ability to tune the surface spin polarization by the choice of adsorbate is of significance for magnetite-based spintronic devices.",

keywords = "Spin polarization, Fe3O4, Atomic adsorption, Surface engineering, Density functional theory",

author = "Xia Sun and Li, {S. D.} and Bing Wang and Mitsunori Kurahashi and Andrew Pratt and Yasushi Yamauchi",

year = "2014",

month = jan,

day = "7",

doi = "10.1039/C3CP53272K",

language = "English",

volume = "16",

pages = "95--102",

journal = "Physical Chemistry Chemical Physics",

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TY - JOUR

T1 - Significant variation of surface spin polarization through group IV atom (C, Si, Ge, Sn) adsorption on Fe3O4(100)

AU - Sun, Xia

AU - Li, S. D.

AU - Wang, Bing

AU - Kurahashi, Mitsunori

AU - Pratt, Andrew

AU - Yamauchi, Yasushi

PY - 2014/1/7

Y1 - 2014/1/7

N2 - The adsorption of group IV atoms (C, Si, Ge, Sn) on the magnetite Fe3O4(100) surface is investigated by density functional theory calculations. All these atoms prefer to bond to the surface oxygen atom which has no tetrahedral Fe(A) neighbor. The spin-up surface states of clean Fe3O4(100) are completely removed and half-metallicity is recovered by C adsorption. The spin-up band gap of the C-adsorbed Fe3O4(100) surface is wider than that of the H-adsorbed one and closer to the value of bulk Fe3O4. For the adsorption of other group IV atoms, the adsorbate–substrate interaction decreases and the adsorbate–adsorbate interaction increases with the increase of atomic number Z. As a consequence, the spin polarization varies from −99.4% (C adsorption) to +44.2% (Sn adsorption) for the electronic states of the adsorbed atom integrated from −0.5 eV to the Fermi level. The ability to tune the surface spin polarization by the choice of adsorbate is of significance for magnetite-based spintronic devices.

AB - The adsorption of group IV atoms (C, Si, Ge, Sn) on the magnetite Fe3O4(100) surface is investigated by density functional theory calculations. All these atoms prefer to bond to the surface oxygen atom which has no tetrahedral Fe(A) neighbor. The spin-up surface states of clean Fe3O4(100) are completely removed and half-metallicity is recovered by C adsorption. The spin-up band gap of the C-adsorbed Fe3O4(100) surface is wider than that of the H-adsorbed one and closer to the value of bulk Fe3O4. For the adsorption of other group IV atoms, the adsorbate–substrate interaction decreases and the adsorbate–adsorbate interaction increases with the increase of atomic number Z. As a consequence, the spin polarization varies from −99.4% (C adsorption) to +44.2% (Sn adsorption) for the electronic states of the adsorbed atom integrated from −0.5 eV to the Fermi level. The ability to tune the surface spin polarization by the choice of adsorbate is of significance for magnetite-based spintronic devices.

KW - Spin polarization

KW - Fe3O4

KW - Atomic adsorption

KW - Surface engineering

KW - Density functional theory

U2 - 10.1039/C3CP53272K

DO - 10.1039/C3CP53272K

M3 - Article

SN - 1463-9076

VL - 16

SP - 95

EP - 102

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -