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Electronic Structure of Fe 3 Si‐Type Alloys I. X‐Ray Spectra of Mn 3 Si, Fe 3 Si, and Fe 3 Al and Comparison with Band Structure Calculations
Author(s) -
Himsel A.,
Blau W.,
Merz G.,
Niederlag W.,
Querin U.,
Weisbach J.,
Kleinstück K.
Publication year - 1980
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221000118
Subject(s) - spectral line , ferromagnetism , materials science , transition metal , electronic band structure , type (biology) , x ray , atomic physics , condensed matter physics , crystallography , physics , chemistry , optics , ecology , biochemistry , astronomy , biology , catalysis
Al‐ and Si Kβ x emission spectra as well as Mn‐ and Fe L 2,3 emission and self‐absorption spectra of the alloys are measured using a primary Bragg‐Soller spectrometer. Within error limits, the energetical positions of features in the spectra agree with those from calculated band structures. It follows that the APW method is applicable also to magnetic alloys if the band model of ferromagnetism is used. In non‐SCF calculations the transition metal configuration 3d n ‐1 4s 1 gives better results than 3d n ‐2 4s 2 , as it is concluded from the relative position of s‐ and d‐bands.