Bandwidth controlled half-metallicity in a ferromagnetic metal: ab initio calculations

Maiti, Kalobaran (2008) Bandwidth controlled half-metallicity in a ferromagnetic metal: ab initio calculations Physical Review B: Condensed Matter and Materials Physics, 77 (21). 212407_1-212407_4. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v77/i21/e212407

Related URL: http://dx.doi.org/10.1103/PhysRevB.77.212407

Abstract

We report the observation of the emergence of a half-metallic phase in a ferromagnetic metal, SrRuO3, via Ti substitution at the Ru sites employing state-of-the-art ab initio calculations. Ti4+ (d0 electronic configuration) substitution is manifested in the form of valence-band narrowing and enhancement of the local moment of the otherwise highly extended 4d electrons. The energy gap between t2g and eg bands gradually increases with the increase in x in SrRu1-xTixO3 and becomes larger than 2 eV at x=0.875. Subsequently, a gap appears at the Fermi level, εF, in the up-spin density of states, while the down-spin states contribute at εF characterizing the system as a half-metallic ferromagnet. These results, thus, demonstrate a way to engineer metallicity in a ferromagnet leading to a half-metallic behavior.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:62231
Deposited On:20 Sep 2011 09:45
Last Modified:20 Sep 2011 09:45

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