Dear Wienk developers and users, I recently done the calculations to this compound SrCuCoO4 - it is a double perovskite hexagonal (I4/MMM) ceramic, with weak ferromgantic/antiferromagnetic property.
I did only the spin polarized calculation as a part of the content for a paper. Upon submitting the paper to a journal, a feedback to the calculation part was saying that I didn't treat the Spin Orbit coupling and the correlation effects in the calculation as I should for rare-earth elements in DFT calculation. This makes me think of the 2 question: 1. when is it appropriated to apply the SOC and when does it not needed in the calculation? ?. Was the feedback correct that for all rare-earth element related semiconductor compounds we have to apply the SOC and the +U(for the correlation) even if it is not a correlated system? I could only find previous discussion on how to apply SOC and/or LDA+U but not when to apply so please pardon me if similar question have been answered before. Thank you very much for your time. kind regards, Wen -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120811/0973e7b7/attachment.htm>
