Theoretical investigation of electronic structure and orbital moment of the Sm ions in SmFe12 using generalized gradient approximation Theoretical Investigation of Electronic Structure and Orbital Moment of the Sm Ions in SmFe12 using Generalized Gradient Approximation +U MethodU$ method

Abstract

In this study, we evaluated the electronic structure and the orbital moments of the Sm ions in $\mathbf{SmFe}_{12}$ using the GGA $+U$ method. This method often leads to metastable states, especially when the atoms with strongly correlated electrons are present. To test the stability of the states we have used three different initial conditions for the $+U$ calculations and also studied the dependence of results on $U$. The calculated orbital moments are approximately 4.0 $\mu_{\mathbf{B}}$, which is lower than the maximum value of the isolated trivalent state. Then, the quenching of the orbital moment was estimated based on our results.