Orbital ordering in the ferromagnetic insulator Cs$_2$AgF$_4$ from first principles

Details Orbital ordering in the ferromagnetic insulator Cs$_2$AgF$_4$ from first principles Orbital ordering in the ferromagnetic insulator Cs$_2$AgF$_4$ from first principles

2007-06-22

arxiv.org/abs/0706.3413v2

Phys. Rev. B 76, 155115 (2007)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures, 1 table; a few energy/moment entries in Table I are corrected due to a proper treatment of the Ag 4s semic

Scientific paper

10.1103/PhysRevB.76.155115

We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion present in the orthorhombic phase corresponds to the $x^2-z^2$/$y^2-z^2$ hole-orbital ordering of the Ag$^{2+}$ $4d^9$ ions, and this orbital ordering leads to the observed ferromagnetism, as confirmed by the present total-energy calculations. This picture holds in the presence of moderate 4d-electron correlation. The results are compared with the picture of ferromagnetism based on the metallic tetragonal phase.

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