Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

Xuejing Zhang; Wenbo Mi; Zaibing Guo; Yingchun Cheng; Guifeng Chen; Haili Bai

doi:10.1039/c3ra43998d

Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

Xuejing Zhang, Wenbo Mi, Zaibing Guo, Yingchun Cheng, Guifeng Chen, Haili Bai

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Abstract

We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

Original language	English (US)
Pages (from-to)	1180-1184
Number of pages	5
Journal	RSC Adv.
Volume	4
Issue number	3
DOIs	https://doi.org/10.1039/c3ra43998d
State	Published - 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409) and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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10.1039/c3ra43998d

Cite this

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title = "Role of anion doping on electronic structure and magnetism of GdN by first principles calculations",

abstract = "We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. {\textcopyright} 2014 The Royal Society of Chemistry.",

author = "Xuejing Zhang and Wenbo Mi and Zaibing Guo and Yingchun Cheng and Guifeng Chen and Haili Bai",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409) and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.",

year = "2014",

doi = "10.1039/c3ra43998d",

language = "English (US)",

volume = "4",

pages = "1180--1184",

journal = "RSC Adv.",

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publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

AU - Zhang, Xuejing

AU - Mi, Wenbo

AU - Guo, Zaibing

AU - Cheng, Yingchun

AU - Chen, Guifeng

AU - Bai, Haili

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409) and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.

PY - 2014

Y1 - 2014

N2 - We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

AB - We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

UR - http://hdl.handle.net/10754/563164

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U2 - 10.1039/c3ra43998d

DO - 10.1039/c3ra43998d

M3 - Article

SN - 2046-2069

VL - 4

SP - 1180

EP - 1184

JO - RSC Adv.

JF - RSC Adv.

IS - 3

ER -

Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

Abstract

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