Chemical pressure effect on the transport and electronic band structure of Fe2V1-xNbxAl

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 16, 2008, Pages

  Lue, C S ^a   Liu, R F ^a   Song, M Y ^a   Wu, K K ^b   Kuo, Y K ^b  

^a NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

^b NATIONAL DONG HWA UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55349124301     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.165117     Document Type: Article

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41. For x=0.375, depending on the arrangements of 12 substituting Nb atoms in the 2×2×2 supercell, the shape of the relaxed structure could change. The relaxed cell for which the band structure presented in Fig. 5 is found to be simple monoclinic and to expand in volume by 4.88%. Although the band structure displays an indirect band gap between Γ and X points, further analysis from total density of states indicates that it remains semimetallic. We had constructed several different relaxed structures for x=0.375 and found that the gap could be opened. However, the tendency of the decreasing hole carriers is consistently observed.