Physics – Condensed Matter – Materials Science
Scientific paper
2008-06-08
Phys. Rev. B 78, 155107 (2008)
Physics
Condensed Matter
Materials Science
15 pages, 12 figures, 3 tables
Scientific paper
10.1103/PhysRevB.78.155107
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$ orbitals is quite large, many experimental results have suggested that electron-electron correlations play an important role in determining this material's electronic structure. In order to investigate the importance of correlation, we use two approaches which go beyond the conventional local density approximation to density functional theory (DFT): the local spin density approximation + Hubbard $U$ (LSDA+$U$) and the pseudopotential self-interaction correction (pseudo-SIC) methods. We find that the details of the electronic structure predicted with the LSDA do not agree with the experimental spectroscopic data for bulk and thin film SrRuO$_3$. Improvement is found by including electron-electron correlations, and we suggest that bulk orthorhombic SrRuO$_3$ is a {\it weakly strongly-correlated} ferromagnet whose electronic structure is best described by a 0.6 eV on-site Hubbard term, or equivalently with corrections for the self-interaction error. We also perform {\it ab initio} transport calculations that confirm that SrRuO$_3$ has a negative spin polarization at the Fermi level, due to the position of the minority Ru 4$d$ band center. Even with correlations included in our calculations we are unable to reproduce the experimentally observed metal-insulator transition, suggesting that the electronic behavior of SrRuO$_3$ ultra-thin films might be dominated by extrinsic factors such as surface disorder and defects.
Caffrey Nuala M.
Rondinelli James M.
Sanvito Stefano
Spaldin Nicola A.
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