Journal
PHYSICAL REVIEW B
Volume 89, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.245117
Keywords
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Funding
- NSF of China [11204309, U1230202, 11274070]
- Anhui Province [1308085QA04]
- special Funds for Major State Basic Research Project of China (973) [2012CB933702]
- Hefei Center for Physical Science and Technology [2012FXZY004]
- Hefei Institutes of Physical Science
- Chinese Academy of Science (CAS)
- Pujiang Program of Shanghai [12PJ1401000]
- ShuGuang Program of Shang-hai [12SG06]
- German Project FOR [1346]
- Cologne University via German Excellence Initiative
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Normally 4d or 5d transition metals are in a low-spin state. Here using first-principles calculations, we report on a rare case of a high-spin S = 1 magnetic state for the Ag3+ ion in the double perovskite Cs2KAgF6. We also explored a possibility of a conventional low-spin S = 0 ground state and find an associated tetragonal distortion to be 0.29 angstrom. However, the lattice elastic energy cost and the Hund exchange loss exceed the e(g) 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 Cs2KAgF6 is an important factor in stabilizing the unusual high-spin ground state of Ag3+.
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