First-principles insights into f magnetism: A case study on some magnetic pyrochlores

•Ab initio studies are performed on some f magnetic titanate pyrochlore oxides.•For the first time, we report ab initio magnetic moment of these systems.•The relativistic spin orbit correction is used for calculations of orbital moments.•Crystal field theory is used for empirical estimation of spin and orbital moments.

First-principles calculations are performed to investigate f magnetism in A2Ti2O7 (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, Gd2Ti2O7 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.

Graphical abstractRelativistic density functional full potential study on the f magnetism in A2Ti2O7 pyrochlore oxides (A=Eu, Gd, Tb, Dy, Ho, Er, Yb).Figure optionsDownload full-size imageDownload as PowerPoint slide