Magnetic Properties and Electronic Structure of ThCo<sub>4</sub>B

Abstract

We present density functional theory DFT ab initio calculation of the electronic and magnetic properties of ThCo 4 B compound using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method as implemented in the Wien2k package. The influence of the local environment on the Co magnetic moments is discussed by comparing the magnetic and electronic properties of ThCo 4 B to its parent ThCo 5 compound. The total magnetic moment in these two compounds is dominated by the Co moment. The Spin orbit interaction affects the electronic structure and spin-density maps of the p-state of Th.