铁酸锌(311)表面结构的密度泛函理论研究

Xiao Chen Niu; Dong Bo Cao; Bin Zhang; Xing Chen Liu; Xiao Dong Wen; Yong Qin; Jian Guo Wang

铁酸锌(311)表面结构的密度泛函理论研究

Translated title of the contribution: Surface structure of zinc ferrite (311)-A density functional theory study

Xiao Chen Niu, Dong Bo Cao, Bin Zhang, Xing Chen Liu, Xiao Dong Wen, Yong Qin, Jian Guo Wang

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

Abstract

Zinc ferrite (ZnFe₂O₄) nanoparticles were synthesized by atomic layer deposition (ALD). The structure, magnetic and electronic properties of ZnFe₂O₄ were investigated by density functional theory (DFT) and atomic thermodynamics methods; the stabilities of ZnFe₂O₄ (311) surface with six different terminations were considered and the surface energies were related to O and Zn chemical potential corresponding to environment. The results indicate that bulk ZnFe₂O₄ has a normal spinel structure; it is an antiferromagnetic semiconductor with a band gap of 1.91 eV. Only four out of six possible terminations, that is, O₁, O₂, Fe₂ and Zn₂ terminations, can be stable within allowed region. In particular, the O₁ termination is stable over a wide range of Δμ_O under Zn-rich conditions (Δμ_Zn= 0 eV), whereas the O₂ termination turns to be most stable in Zn-poor environment (Δμ_Zn= -3.88 eV).

Translated title of the contribution	Surface structure of zinc ferrite (311)-A density functional theory study
Original language	Chinese (Traditional)
Pages (from-to)	985-991
Number of pages	7
Journal	Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology
Volume	46
Issue number	8
State	Published - 1 Aug 2018
Externally published	Yes

Cite this

@article{c2374723843a45ed86e76c31eed62ccc,

title = "铁酸锌(311)表面结构的密度泛函理论研究",

abstract = "Zinc ferrite (ZnFe2O4) nanoparticles were synthesized by atomic layer deposition (ALD). The structure, magnetic and electronic properties of ZnFe2O4 were investigated by density functional theory (DFT) and atomic thermodynamics methods; the stabilities of ZnFe2O4 (311) surface with six different terminations were considered and the surface energies were related to O and Zn chemical potential corresponding to environment. The results indicate that bulk ZnFe2O4 has a normal spinel structure; it is an antiferromagnetic semiconductor with a band gap of 1.91 eV. Only four out of six possible terminations, that is, O1, O2, Fe2 and Zn2 terminations, can be stable within allowed region. In particular, the O1 termination is stable over a wide range of ΔμO under Zn-rich conditions (ΔμZn= 0 eV), whereas the O2 termination turns to be most stable in Zn-poor environment (ΔμZn= -3.88 eV).",

keywords = "Atomic layer deposition, Atomic thermodynamics methods, DFT, Magnetic properties, Stability, ZnFeO",

author = "Niu, {Xiao Chen} and Cao, {Dong Bo} and Bin Zhang and Liu, {Xing Chen} and Wen, {Xiao Dong} and Yong Qin and Wang, {Jian Guo}",

year = "2018",

month = aug,

day = "1",

language = "繁体中文",

volume = "46",

pages = "985--991",

journal = "Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology",

issn = "2097-213X",

publisher = "Science Press ",

number = "8",

}

TY - JOUR

T1 - 铁酸锌(311)表面结构的密度泛函理论研究

AU - Niu, Xiao Chen

AU - Cao, Dong Bo

AU - Zhang, Bin

AU - Liu, Xing Chen

AU - Wen, Xiao Dong

AU - Qin, Yong

AU - Wang, Jian Guo

PY - 2018/8/1

Y1 - 2018/8/1

N2 - Zinc ferrite (ZnFe2O4) nanoparticles were synthesized by atomic layer deposition (ALD). The structure, magnetic and electronic properties of ZnFe2O4 were investigated by density functional theory (DFT) and atomic thermodynamics methods; the stabilities of ZnFe2O4 (311) surface with six different terminations were considered and the surface energies were related to O and Zn chemical potential corresponding to environment. The results indicate that bulk ZnFe2O4 has a normal spinel structure; it is an antiferromagnetic semiconductor with a band gap of 1.91 eV. Only four out of six possible terminations, that is, O1, O2, Fe2 and Zn2 terminations, can be stable within allowed region. In particular, the O1 termination is stable over a wide range of ΔμO under Zn-rich conditions (ΔμZn= 0 eV), whereas the O2 termination turns to be most stable in Zn-poor environment (ΔμZn= -3.88 eV).

AB - Zinc ferrite (ZnFe2O4) nanoparticles were synthesized by atomic layer deposition (ALD). The structure, magnetic and electronic properties of ZnFe2O4 were investigated by density functional theory (DFT) and atomic thermodynamics methods; the stabilities of ZnFe2O4 (311) surface with six different terminations were considered and the surface energies were related to O and Zn chemical potential corresponding to environment. The results indicate that bulk ZnFe2O4 has a normal spinel structure; it is an antiferromagnetic semiconductor with a band gap of 1.91 eV. Only four out of six possible terminations, that is, O1, O2, Fe2 and Zn2 terminations, can be stable within allowed region. In particular, the O1 termination is stable over a wide range of ΔμO under Zn-rich conditions (ΔμZn= 0 eV), whereas the O2 termination turns to be most stable in Zn-poor environment (ΔμZn= -3.88 eV).

KW - Atomic layer deposition

KW - Atomic thermodynamics methods

KW - DFT

KW - Magnetic properties

KW - Stability

KW - ZnFeO

UR - http://www.scopus.com/inward/record.url?scp=85056575907&partnerID=8YFLogxK

M3 - 文章

AN - SCOPUS:85056575907

SN - 2097-213X

VL - 46

SP - 985

EP - 991

JO - Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology

JF - Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology

IS - 8

ER -

铁酸锌(311)表面结构的密度泛函理论研究

Abstract

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