Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-response

It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site U and inter-site V Hubbard parameters.

In practice, these are obtained either by semi-empirical tuning, requiring prior knowledge, or, more correctly, by using predictive but expensive first-principles calculations. This archive entry contains Hubbard parameters, occupation matrices and other data calculated for 28 materials and covers all steps in a self-consistent procedure where, at each step new Hubbard parameters are obtained via linear-response, a process that is repeated until the parameters no longer change.