(formula presented) (formula presented) Ge, Sn) Heusler compounds: An ab initio study of their structural, electronic, and magnetic properties at zero and elevated pressure

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 9, 2002, Pages 1-9

  Picozzi, S ^a   Continenza, A ^a   Freeman, A J ^b  

^a UNIVERSITY OF L'AQUILA   (Italy)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 15844374717     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.094421     Document Type: Article

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37. Although we included spin-orbit coupling in the calculations (see below), we do not show its effect on the band structure for the sake of simplicity in the presentation.
38. The accuracy in the position of (formula presented) with respect to the minority VBM has been checked by increasing the number of (formula presented) points and the (formula presented) value, in order to achieve a higher level of convergence. We found that the relative alignment is stable to within 0.02 eV.
39. Our results concerning (formula presented) and the Fermi level position with respect to the minority VBM are consistent (within 0.3 eV at most) with previous LSDA calculations (Ref. 14) with the linearized muffin-tin orbital in the atomic sphere approximation (LMTO-ASA) method (at their calculated equilibrium lattice constants). The disagreement is certainly due to the different computational methods used and specifically to their use of the ASA, which is not very accurate in the case of appreciable asphericities in the charge density (as in these Heusler compounds).
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