Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

Ruijing Zhang; Ulrich Eckern; Udo Schwingenschlögl

doi:10.1021/am5037753

Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

Ruijing Zhang, Ulrich Eckern, Udo Schwingenschlögl

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Abstract

The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. © 2014 American Chemical Society.

Original language	English (US)
Pages (from-to)	14516-14521
Number of pages	6
Journal	ACS Applied Materials & Interfaces
Volume	6
Issue number	16
DOIs	https://doi.org/10.1021/am5037753
State	Published - Jul 16 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors acknowledge helpful discussions with Cosima Schuster during the initial stages of this work, and thank the Deutsche Forschungsgemeinschaft for financial support (through TRR 80). Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

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General Materials Science

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@article{1a9f6275fcae427f9cf3d5887650a11c,

title = "Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO",

abstract = "The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. {\textcopyright} 2014 American Chemical Society.",

author = "Ruijing Zhang and Ulrich Eckern and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors acknowledge helpful discussions with Cosima Schuster during the initial stages of this work, and thank the Deutsche Forschungsgemeinschaft for financial support (through TRR 80). Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).",

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T1 - Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

AU - Zhang, Ruijing

AU - Eckern, Ulrich

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors acknowledge helpful discussions with Cosima Schuster during the initial stages of this work, and thank the Deutsche Forschungsgemeinschaft for financial support (through TRR 80). Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

PY - 2014/7/16

Y1 - 2014/7/16

N2 - The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. © 2014 American Chemical Society.

AB - The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. © 2014 American Chemical Society.

UR - http://hdl.handle.net/10754/563716

UR - http://arxiv.org/abs/arXiv:1403.0889v1

UR - http://www.scopus.com/inward/record.url?scp=84906810024&partnerID=8YFLogxK

U2 - 10.1021/am5037753

DO - 10.1021/am5037753

M3 - Article

SN - 1944-8244

VL - 6

SP - 14516

EP - 14521

JO - ACS Applied Materials & Interfaces

JF - ACS Applied Materials & Interfaces

IS - 16

ER -

Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

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