Anharmonic effect on lattice distortion, orbital ordering and magnetic properties in Cs2AgF4
Abstract
We develop the cluster self-consistent field method incorporating both electronic and lattice degrees of freedom to study the origin of ferromagnetism in Cs2AgF4. After self-consistently determining the harmonic and anharmonic Jahn-Teller distortions, we show that the anharmonic distortion stabilizes the staggered x2-z2/y2-z2 orbital and ferromagnetic ground state, rather than the antiferromagnetic one. The amplitudes of lattice distortions, Q2 and Q3, the magnetic coupling strengthes, Jx,y, and the magnetic moment, are in good agreement with the experimental observation.
Turn this paper into a lesson
ArcXiv compiles a structured reading guide from this paper's metadata: plain-English importance, contributions, prerequisite concepts, which sections to read first, flashcards, and a quiz. Grounded in the abstract, never invented.