Exact(2)
Phonon calculations on the K cornered surface show a low frequency surface mode, with surface K ions vibrating in the direction that would lead to a phase transition between our ground state and the KO bulk-like surface.
We note that when analyzing a 2 × 1 surface, the KO bulk-like terraced surface may appear as stable, as the symmetry breaking of the K cornered surface cannot take place on a 2 × 1 surface, which is indeed applicable to all of our non-bulk-like surfaces.
Similar(58)
Moreover, the diagonal and O-cornered zigzag surface structures are not stable on the mixed sublayer, as these surfaces would be terminated by under-coordinated Ta ions, despite there being sufficient surface O ions to give a full Ta coordination.
For the KO-terminated surface there are four stable arrangements: the diagonal, the O-cornered zigzag, the K-cornered zigzag, and the island.
Our IP search produced two stable configurations of the surface atoms for the TaO2-terminated surface, the K cornered zigzag and island surface structures.
HOERNER [23] calculated panel adjustment of four-cornered panels with least square method considering internal twist in surface plate of reflector antenna.
Although the KO bulk-like terrace surface is now metastable (i.e., a local minimum in energy), the K-cornered zigzag surface, to which the terraced structure relaxes using the IP methods, proves to be energetically more favorable, constituting the ground state.
The KO bulk-like terraced surface layer was found to be unstable with IP, and when relaxed adopted the K-cornered zigzag arrangement.
"You're cornered".
She was, finally, cornered.
"But we're cornered".
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