Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

Mohammed Kanoun; Souraya Goumri-Said; Udo Schwingenschlögl; Aurelien Manchon

doi:10.1016/j.cplett.2012.02.055

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

Mohammed Kanoun, Souraya Goumri-Said, Udo Schwingenschlögl, Aurelien Manchon

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Abstract

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

Original language	English (US)
Pages (from-to)	96-99
Number of pages	4
Journal	Chemical Physics Letters
Volume	532
DOIs	https://doi.org/10.1016/j.cplett.2012.02.055
State	Published - Apr 2012

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2012.02.055

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title = "Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches",

abstract = "We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. {\textcopyright} 2012 Elsevier B.V. All rights reserved.",

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T1 - Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

AU - Kanoun, Mohammed

AU - Goumri-Said, Souraya

AU - Schwingenschlögl, Udo

AU - Manchon, Aurelien

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2012/4

Y1 - 2012/4

N2 - We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

AB - We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

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U2 - 10.1016/j.cplett.2012.02.055

DO - 10.1016/j.cplett.2012.02.055

M3 - Article

SN - 0009-2614

VL - 532

SP - 96

EP - 99

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

Abstract

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