Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4

Details Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4 Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4

2008-08-20

arxiv.org/abs/0808.2759v1

Physics

Condensed Matter

Strongly Correlated Electrons

13 pages, 5 figures

Scientific paper

10.1088/0953-8984/21/2/026014

We develop the cluster self-consistent field method incorporating both electronic and lattice degrees of freedom to study the origin of ferromagnetism in Cs$_{2}$AgF$_{4}$. After self-consistently determining the harmonic and anharmonic Jahn-Teller distortions, we show that the anharmonic distortion stabilizes the staggered x$^{2}$-z$^{2}$/y$^{2}$-z$^{2}$ orbital and ferromagnetic ground state, rather than the antiferromagnetic one. The amplitudes of lattice distortions, Q$_{2}$ and Q$_{3}$, the magnetic coupling strengthes, J$_{x,y}$, and the magnetic moment, are in good agreement with the experimental observation.

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