KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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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.
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.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B