Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2007-09-16
EPL 80, 37008 (2007)
Physics
Condensed Matter
Strongly Correlated Electrons
in press at Europhysics Letters
Scientific paper
10.1209/0295-5075/80/37008
The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase below 6.8 K. Analysis based on the {\it ab initio} dispersion expressed in terms of an Os $t_{2g}$-based Wannier function picture, spin-orbit coupling, Hund's coupling, and strong Coulomb repulsion shows that the magnetic OsO$_6$ cluster is near a moment-less condition due to spin and orbital compensation. Quenching (hybridization) then drives the emergence of the small moment. This compensation, unprecedented in transition metals, arises in a unified picture that accounts for the observed Mott insulating behavior.
Lee Kuang Wu
Pickett Warren E.
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