Vacancy induced half-metallicity in half-Heusler semiconductors

Handle URI:
http://hdl.handle.net/10754/315797
Title:
Vacancy induced half-metallicity in half-Heusler semiconductors
Authors:
Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Zhu Z, Cheng Y, Schwingenschlögl U (2011) Vacancy induced half-metallicity in half-Heusler semiconductors. Phys Rev B 84. doi:10.1103/PhysRevB.84.113201.
Publisher:
American Physical Society
Journal:
Physical Review B
Issue Date:
28-Sep-2011
DOI:
10.1103/PhysRevB.84.113201
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.84.113201
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:30:05Z-
dc.date.available2014-04-13T14:30:05Z-
dc.date.issued2011-09-28en
dc.identifier.citationZhu Z, Cheng Y, Schwingenschlögl U (2011) Vacancy induced half-metallicity in half-Heusler semiconductors. Phys Rev B 84. doi:10.1103/PhysRevB.84.113201.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.84.113201en
dc.identifier.urihttp://hdl.handle.net/10754/315797en
dc.description.abstractFirst-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.84.113201en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleVacancy induced half-metallicity in half-Heusler semiconductorsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhu, Zhiyongen
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
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