The case of itinerant magnetism in CaMn2Al10: self-consistent renormalisation (SCR) theory study.

ABSTRACT

We have applied the powerful self-consistent renormalization theory of spin fluctuations for the system CaMn2Al10discovered in 2015 and was conjectured to be an itinerant magnet. We have calculated the inverse static i.e. (paramagnetic) susceptibility and have compared it with the experimental data (Steinkeet al2015Phys. Rev.B92020413). The agreement is very good. We have calculated spin fluctuations at various temperatures and have also estimated the strength of the electronic correlation i.e. (U = 0.3136 eV) in the Hubbard Hamiltonian. Based on our quantitative explanation of the inverse static i.e. (paramagnetic) susceptibility data within the framework of self-consistent renormalization theory, we can decisively conclude CaMn2Al10exhibits the phenomena of itinerant magnetism. Further, our density functional theory (DFT) and DFT + U calculations corroborate the strong Mn-Al hybridization which is the key to the itinerant magnetism in this system. Our estimated correlations strength will provide a foundation for further studies of itinerant magnetism in this system.