1. First-principles insights into f magnetism: A case study on some magnetic pyrochlores.
- Author
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Deilynazar, Najmeh, Khorasani, Elham, Alaei, Mojtaba, and Javad Hashemifar, S.
- Subjects
- *
MAGNETISM , *PYROCHLORE , *EUROPIUM compounds , *SPIN-orbit interactions , *ELECTRONIC structure , *ELECTRIC fields - Abstract
First-principles calculations are performed to investigate f magnetism in A 2 Ti 2 O 7 (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction are applied for a more accurate description of the electronic structure of the systems. It is argued that the main obstacle for the first-principles study of these systems is the multi-minima solutions of their electronic configuration. Among the studied pyrochlores, Gd 2 Ti 2 O 7 shows the least multi-minima problem. The crystal electric field theory is applied for phenomenological comparison of the calculated spin and orbital moments with the experimental data. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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