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General Questions and Answers / Re: vacancy formation energy
« on: November 19, 2014, 13:19 »
You can for example calculate the vacancy formation energy as described in Ref. 4 in the BSSE-tutorial (J. Theor. Comput. Chem. 11, 1261 (2012)) using a single oxygen atom as intermediate step.
Following the tutorial, when calculating the LaMnO3 system, the LaMnO3-x part of the system would then correspond to "layer1" in the tutorial, and the oxygen atom would correspond to "layer2".
Similarly, the two oxygen atoms in the O2-molecule atom would be "layer1" and "layer2", respectively.
Following the tutorial, when calculating the LaMnO3 system, the LaMnO3-x part of the system would then correspond to "layer1" in the tutorial, and the oxygen atom would correspond to "layer2".
Similarly, the two oxygen atoms in the O2-molecule atom would be "layer1" and "layer2", respectively.