Electronic structure of CeAuAl$_3$ using density functional theory

Abstract

We studied the magnetic properties and electronic structure of CeAuAl_3CeAuAl3 using density functional theory. This compound shows a large Sommerfeld coefficient, a Kondo temperature, {T_K=4\,K}TK=4K and antiferromagnetic order below {T_N=1.1\,K}TN=1.1K. We calculated the magnetic groundstate of {CeAuAl_3}CeAuAl3 and the magnetic anisotropy energies. Treating the 4f-electrons as localized with DFT+U we obtain a good match with the magnetic properties observed experimentally. We also report salient features of the electronic structure of {CeAuAl_3}CeAuAl3, including features of the Fermi surface and associated quantum oscillatory spectra, when the 4f-electrons are treated either as localized or itinerant.