Abstract
Atomistic computer simulation techniques are used to investigate the effects of lithium insertion into YBa 2Cu 3O 7. Attention is focused on various possible lattice sites occupied by the inserted lithium ions and pathways for their migration. The square-planar position in the Cu(2) layer is calculated to be the most energetically favorable. This is supported by the structural modeling of the ordered lithiated phase Li 0.33YBa 2Cu 3O 7. The calculated activation energies derived from migration profiles are in accord with experimental values and suggest fairly mobile lithium ions.
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