Journal
PHYSICAL REVIEW B
Volume 85, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.045111
Keywords
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Funding
- Department of Energy [DE-FG02-04ER46111]
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Ab initio calculations predict a metal-insulator transition at zero temperature to occur in La(4)Ni(3)O(8) at moderate pressures as a result of a pressure-induced spin-state transition. The spin-state transition that is seen at 105 K at ambient pressure, from a low-temperature high-spin state to a high-temperature low-spin state, has been observed to be shifted to lower temperatures as pressure is applied. From our calculations, we find that a smaller unit cell volume favors the metallic low-spin state, which becomes more stable at 5 GPa. Similar physics appears in the related compound La(3)Ni(2)O(6), but on a different energy scale, which may account for why the transition has not been observed in this material.
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