Ab-initio Study of Physical Properties of MgO/FeOx/Fe(001) Interfaces

Jinwoo Park; Byung Deok Yu; Young Rok Jang

doi:10.3938/jkps.73.320

Ab-initio Study of Physical Properties of MgO/FeO_x/Fe(001) Interfaces

Jinwoo Park, Byung Deok Yu, Young Rok Jang

Department of Physics

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

5 Scopus citations

Abstract

The effects of partially oxidized interfacial FeO_x layers on the physical properties of MgO/FeO_x/Fe(001) (x = 0, 0.25, 0.5, 0.75, 1) were studied using ab-initio calculations. The free energy calculations as a function of the O chemical potential ΔμO showed that the formation of the interfaces occurred in the order of p(1×1) MgO/Fe(001) (in the Mg-rich limit) → p(2×2) MgO/FeO_0.25/Fe(001) → c(2×2) MgO/FeO_0.5/Fe(001) → p(2×2) MgO/FeO_0.75/Fe(001) → p(1×1) MgO/FeO/Fe(001) (in the O-rich limit) with increasing ΔμO. The electronic structures, the work functions, and the electron rearrangements for MgO/FeO_x/Fe(001) interfaces were also investigated. These results indicate that the O contents x of FeOx at the interfaces between MgO and Fe can significantly affect the physical properties of the MgO/FeO_x/Fe(001) interfaces.

Original language	English
Pages (from-to)	320-324
Number of pages	5
Journal	Journal of the Korean Physical Society
Volume	73
Issue number	3
DOIs	https://doi.org/10.3938/jkps.73.320
State	Published - 1 Aug 2018

Keywords

Ab-initio simulations
Interfacial properties
MgO/FeO/Fe(001) interfaces

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title = "Ab-initio Study of Physical Properties of MgO/FeOx/Fe(001) Interfaces",

abstract = "The effects of partially oxidized interfacial FeOx layers on the physical properties of MgO/FeOx/Fe(001) (x = 0, 0.25, 0.5, 0.75, 1) were studied using ab-initio calculations. The free energy calculations as a function of the O chemical potential ΔμO showed that the formation of the interfaces occurred in the order of p(1×1) MgO/Fe(001) (in the Mg-rich limit) → p(2×2) MgO/FeO0.25/Fe(001) → c(2×2) MgO/FeO0.5/Fe(001) → p(2×2) MgO/FeO0.75/Fe(001) → p(1×1) MgO/FeO/Fe(001) (in the O-rich limit) with increasing ΔμO. The electronic structures, the work functions, and the electron rearrangements for MgO/FeOx/Fe(001) interfaces were also investigated. These results indicate that the O contents x of FeOx at the interfaces between MgO and Fe can significantly affect the physical properties of the MgO/FeOx/Fe(001) interfaces.",

keywords = "Ab-initio simulations, Interfacial properties, MgO/FeO/Fe(001) interfaces",

author = "Jinwoo Park and Yu, {Byung Deok} and Jang, {Young Rok}",

note = "Publisher Copyright: {\textcopyright} 2018, The Korean Physical Society.",

year = "2018",

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doi = "10.3938/jkps.73.320",

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AU - Park, Jinwoo

AU - Yu, Byung Deok

AU - Jang, Young Rok

PY - 2018/8/1

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N2 - The effects of partially oxidized interfacial FeOx layers on the physical properties of MgO/FeOx/Fe(001) (x = 0, 0.25, 0.5, 0.75, 1) were studied using ab-initio calculations. The free energy calculations as a function of the O chemical potential ΔμO showed that the formation of the interfaces occurred in the order of p(1×1) MgO/Fe(001) (in the Mg-rich limit) → p(2×2) MgO/FeO0.25/Fe(001) → c(2×2) MgO/FeO0.5/Fe(001) → p(2×2) MgO/FeO0.75/Fe(001) → p(1×1) MgO/FeO/Fe(001) (in the O-rich limit) with increasing ΔμO. The electronic structures, the work functions, and the electron rearrangements for MgO/FeOx/Fe(001) interfaces were also investigated. These results indicate that the O contents x of FeOx at the interfaces between MgO and Fe can significantly affect the physical properties of the MgO/FeOx/Fe(001) interfaces.

AB - The effects of partially oxidized interfacial FeOx layers on the physical properties of MgO/FeOx/Fe(001) (x = 0, 0.25, 0.5, 0.75, 1) were studied using ab-initio calculations. The free energy calculations as a function of the O chemical potential ΔμO showed that the formation of the interfaces occurred in the order of p(1×1) MgO/Fe(001) (in the Mg-rich limit) → p(2×2) MgO/FeO0.25/Fe(001) → c(2×2) MgO/FeO0.5/Fe(001) → p(2×2) MgO/FeO0.75/Fe(001) → p(1×1) MgO/FeO/Fe(001) (in the O-rich limit) with increasing ΔμO. The electronic structures, the work functions, and the electron rearrangements for MgO/FeOx/Fe(001) interfaces were also investigated. These results indicate that the O contents x of FeOx at the interfaces between MgO and Fe can significantly affect the physical properties of the MgO/FeOx/Fe(001) interfaces.

KW - Ab-initio simulations

KW - Interfacial properties

KW - MgO/FeO/Fe(001) interfaces

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JO - Journal of the Korean Physical Society

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ER -

Ab-initio Study of Physical Properties of MgO/FeO_x/Fe(001) Interfaces

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