Robust half metalicity in FexCo1 - XS2

Applied Physics Letters

Volumn 77, Issue 19, 2000, Pages 3000-3002

  Mazin, I I ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0013291410     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1324720     Document Type: Article

References (21)

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10. 3 [c.f., e.g., I. I. Mazin and D. J. Singh, Phys. Rev. B 56, 2556 (1999)].
11. 3 [c.f., e.g., I. I. Mazin and D. J. Singh, Phys. Rev. B 56, 2556 (1999)].
12. The Stuttgart package LMTO-TB 4.7 (http://www.mpi-stuttgart.mpg.de/ ANDERSEN/LMTODOC/LMTODOC.html) was employed. Six automatically generated empty spheres were used per formula unit, and the result agreed reasonably well with the full-potential calculations (better than the alternative setup recommended in Ref. 4).
13. The WIEN-97 package was used [P. Blaha, K. Schwarz, and J. Luitz, Vienna University of Technology, 1997; improved and updated version of the code, P. Blaha, K. Schwarz, and P. Sorantin, Comput. Phys. Commun. 59, 399 (1990)].
14. The WIEN-97 package was used [P. Blaha, K. Schwarz, and J. Luitz, Vienna University of Technology, 1997; improved and updated version of the code, P. Blaha, K. Schwarz, and P. Sorantin, Comput. Phys. Commun. 59, 399 (1990)].
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18. While we did not formally perform any disordered calculation like in Ref. 3, it is clear that in our case it would not change any conclusion: the fact that various supercell calculations and virtual crystal approximations all produce a sizable energy gap in the minority channel (and no states in the gap) proves that more sophisticated treatment of disorder would have added finite lifetime to the one-electron states, but would not destroy the half metalicity in the way it does in Heusler alloys (see Ref. 3).
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