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Rare case of magnetic Ag ion: double perovskite CsKAgF
Normally or transition metals are in a low-spin state. Here using
first-principles calculations, we report on a rare case of a high-spin =1
magnetic state for the Ag ion in the double perovskite
CsKAgF. We also explored a possibility of a conventional low-spin
=0 ground state and find an associated tetragonal distortion to be 0.29
{\AA}. However, the lattice elastic energy cost and the Hund exchange loss
exceed the e crystal-field energy gain, thus making the low-spin
tetragonal structure less favorable than the high-spin cubic structure. We
conclude that the compact perovskite structure of CsKAgF is an
important factor in stabilizing the unusual high-spin ground state of
Ag.Comment: 6 pages, 6 figures, accepted for publication in PR
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