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The structural, electronic, and magnetic properties of the three possible terminated (001)‐oriented thin films of the double perovskite Pb2FeReO6 compound, 9‐L FeReO4 terminated, 10‐L FeReO4+PbO terminated, and 11‐L PbO terminated, have been studied by using the first‐principles calculations. An outward relaxation is observed for several layers near surface, and the relaxed fractional rumpling s of...
The structural, electronic and magnetic properties of the three possible terminations of the (001)-oriented thin film of the double perovskite Pb2FeMoO6, 10-L FeMoO4 and PbO terminated, 9-L FeMoO4 terminated and 11-L PbO terminated, have been studied by using the first-principles calculations. It is found that, firstly an outwards relaxation is observed for several layers near surface and the relaxed...
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