First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film

Heechae Choi; Minho Lee; Yong Chae Chung

doi:10.1016/j.cap.2012.02.015

First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film

Heechae Choi, Minho Lee, Yong Chae Chung^*

^*Corresponding author for this work

Hanyang University

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

1 Citation (Scopus)

Abstract

Using the first-principles calculations, we investigated the structure dependent magnetic properties of graphene-adsorbed magnetic fcc Fe/Ni(111) thin film. The adsorption sites of the graphene carbon atoms were switched from the fcc hollow sites to the on top sites of the Fe surface atoms due to the fcc Ni(111) substrate effect. From the calculated perpendicular magnetic anisotropy energies, the 1ML-Fe was found to have stable surface-normal magnetization while 2 and 3 monolayer Fe between graphene and Ni(111) had in-plane magnetization. From the electron density of state analyses, the thickness-dependent magnetic anisotropy energy and magnetization direction were found to originate from the shifting of up-spin and down-spin electrons in 3d _yz and 3d _zx toward higher and lower levels, respectively.

Original language	English
Pages (from-to)	S37-S40
Journal	Current Applied Physics
Volume	12
Issue number	SUPPL. 2
DOIs	https://doi.org/10.1016/j.cap.2012.02.015
Publication status	Published - Sept 2012
Externally published	Yes

Keywords

Ab initio
Fe/Ni(111)
Graphene
Magnetic anisotropy energy

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10.1016/j.cap.2012.02.015

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@article{5b412d3b7c19455398b558fac386059f,

title = "First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film",

abstract = "Using the first-principles calculations, we investigated the structure dependent magnetic properties of graphene-adsorbed magnetic fcc Fe/Ni(111) thin film. The adsorption sites of the graphene carbon atoms were switched from the fcc hollow sites to the on top sites of the Fe surface atoms due to the fcc Ni(111) substrate effect. From the calculated perpendicular magnetic anisotropy energies, the 1ML-Fe was found to have stable surface-normal magnetization while 2 and 3 monolayer Fe between graphene and Ni(111) had in-plane magnetization. From the electron density of state analyses, the thickness-dependent magnetic anisotropy energy and magnetization direction were found to originate from the shifting of up-spin and down-spin electrons in 3d yz and 3d zx toward higher and lower levels, respectively.",

keywords = "Ab initio, Fe/Ni(111), Graphene, Magnetic anisotropy energy",

author = "Heechae Choi and Minho Lee and Chung, {Yong Chae}",

note = "Funding Information: This work was supported by the National Research Foundation (NRF) grant funded by the Korea government ( MEST ) (No. 2011-0016945 ) and Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (No. 2011-0026175 ).",

year = "2012",

month = sep,

doi = "10.1016/j.cap.2012.02.015",

language = "English",

volume = "12",

pages = "S37--S40",

journal = "Current Applied Physics",

issn = "1567-1739",

number = "SUPPL. 2",

}

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T1 - First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film

AU - Choi, Heechae

AU - Lee, Minho

AU - Chung, Yong Chae

N1 - Funding Information: This work was supported by the National Research Foundation (NRF) grant funded by the Korea government ( MEST ) (No. 2011-0016945 ) and Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (No. 2011-0026175 ).

PY - 2012/9

Y1 - 2012/9

N2 - Using the first-principles calculations, we investigated the structure dependent magnetic properties of graphene-adsorbed magnetic fcc Fe/Ni(111) thin film. The adsorption sites of the graphene carbon atoms were switched from the fcc hollow sites to the on top sites of the Fe surface atoms due to the fcc Ni(111) substrate effect. From the calculated perpendicular magnetic anisotropy energies, the 1ML-Fe was found to have stable surface-normal magnetization while 2 and 3 monolayer Fe between graphene and Ni(111) had in-plane magnetization. From the electron density of state analyses, the thickness-dependent magnetic anisotropy energy and magnetization direction were found to originate from the shifting of up-spin and down-spin electrons in 3d yz and 3d zx toward higher and lower levels, respectively.

AB - Using the first-principles calculations, we investigated the structure dependent magnetic properties of graphene-adsorbed magnetic fcc Fe/Ni(111) thin film. The adsorption sites of the graphene carbon atoms were switched from the fcc hollow sites to the on top sites of the Fe surface atoms due to the fcc Ni(111) substrate effect. From the calculated perpendicular magnetic anisotropy energies, the 1ML-Fe was found to have stable surface-normal magnetization while 2 and 3 monolayer Fe between graphene and Ni(111) had in-plane magnetization. From the electron density of state analyses, the thickness-dependent magnetic anisotropy energy and magnetization direction were found to originate from the shifting of up-spin and down-spin electrons in 3d yz and 3d zx toward higher and lower levels, respectively.

KW - Ab initio

KW - Fe/Ni(111)

KW - Graphene

KW - Magnetic anisotropy energy

UR - http://www.scopus.com/inward/record.url?scp=84867538538&partnerID=8YFLogxK

U2 - 10.1016/j.cap.2012.02.015

DO - 10.1016/j.cap.2012.02.015

M3 - Article

AN - SCOPUS:84867538538

SN - 1567-1739

VL - 12

SP - S37-S40

JO - Current Applied Physics

JF - Current Applied Physics

IS - SUPPL. 2

ER -

First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film

Abstract

Keywords

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