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Noncollinear magnetism of the UFe x Al 12– x series: ab initio calculations
Author(s) -
Cardoso C.,
Gasche T.,
Sandratskii L. M.,
Godinho M.
Publication year - 2003
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.200301724
Subject(s) - magnetism , series (stratigraphy) , ab initio , ab initio quantum chemistry methods , physics , condensed matter physics , quantum mechanics , geology , molecule , paleontology
Abstract The UFe x Al 12– x series was the object of a systematic experimental study in single crystals with different compositions [Phys. Rev. B 60 , 9494 (1999)]. Several experimental technics were used to suggest a magnetic phase diagram of the system. Three different ranges of composition were found to have different magnetic behaviour: x < 4 + δ 1 , 4 + δ 1 < x < 5 – δ 2 , and x > 5 – δ 2 . Here δ 1 and δ 2 are small positive numbers. The UFe 4 Al 8 and UFe 5 Al 7 compounds belong to two different regions of the phase diagram. DFT calculations and symmetry analysis for these two compounds [Phys. Rev. B 60 , R 6961 (1999); 65 , 94413 (2002)] contributed to the understanding of the origin of the complex magnetic behaviour of the series. In order to complete the systematic study of the series we report calculations of magnetic properties for UFe 4.5 Al 7.5 . The latter compound belongs to the third and the most interesting region of the phase diagram with two magnetic phase transitions. Based on this ab initio study, we discuss the proposed phase diagram.