Density-functional study ofFe3Al:LSDA versus GGA
نویسندگان
چکیده
منابع مشابه
Density - functional study of Fe 3 Al : LSDA versus GGA
The local-spin-density approximation and the generalized-gradient approximation ~GGA! are used to perform density-functional total-energy calculations at zero temperature for Fe3Al in the ordered D03 and L12 structures. Our calculations show that commonly used GGA functionals fail to predict the experimentally stable D03 structure as the one with the lower total energy. This qualitative discrep...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.65.132104