Paper detail

What is the valence of Mn in Ga$_{1-x}$Mn$_x$N?

We investigate the current debate on the Mn valence in Ga$_{1-x}$Mn$_x$N, a diluted magnetic semiconductor (DMSs) with a potentially high Curie temperature. From a first-principles Wannier-function analysis, we unambiguously find the Mn valence to be close to $2+$ ($d^5$), but in a mixed spin configuration with average magnetic moments of 4$μ_B$. By integrating out high-energy degrees of freedom differently, we further derive for the first time from first-principles two low-energy pictures that reflect the intrinsic dual nature of the doped holes in the DMS: 1) an effective $d^4$ picture ideal for local physics, and 2) an effective $d^5$ picture suitable for extended properties. In the latter, our results further reveal a few novel physical effects, and pave the way for future realistic studies of magnetism. Our study not only resolves one of the outstanding key controversies of the field, but also exemplifies the general need for multiple effective descriptions to account for the rich low-energy physics in many-body systems in general.