Dear All,
I want to perform electronic structure calculations for a perovskite compound containing two types of magnetic cations. There are no reports on the magnetic configuration of the compounds which I am studying. So I want to find the ground state configuration which may be FM, AFM-A, AFM-C, AFM-G. But how can I take into account the magnetic configuration when there are two types of magnetic cations for AFM (A, C, G) calculations.
An example may be NdFeO3 where there are two types of magnetic cations.
Please provide some technical suggestions. I am familiar with VASP or Wien 2k. Thank you in advance
Dear Anup
I think it is suitable to try all combinaisons of magnetic configurations for each cation in the compound, and optimize the more stable.
First you must take into account the fact that this is a m,agnetically concentrated system, which is very difficult to calculate, because as for single m,agnetic atoms - Fe(III) must be high spin 6A1g, as for neodimium - I am not sure, but you can find the ground state elsewhere. But the main thing - there are exchange interactions Fe-O-Fe, Fe-O-Nd, and as we have found earlier even rare earth-0-rare earth. I cannot sugget any solvation of the problem for a magnetically concentrated system. My opinion is: to estimate the exchange you must have a diluted system. And if not, there must be one curve (temperature dependence) - one variable (exchange parameter), and you have three, the more so there are long order interactions. So, I am sorry, but cannot help you
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