Magnetic structure and bonding of rare‐earth diboride compounds RB₂: First‐principles calculations

Abstract

The electronic structure and magnetic behavior of hexagonal rare-earth diboride RB 2 are studied using ab initio densityfunctional theory in the DFT þ U approach. The effect of the spin-orbit coupling is also investigated and it is found to be a necessary requirement for the accurate description of the magnetic moment. In this paper, we study the magnetic phase stability of RB 2 compounds; the band structure and the density of state (DOS) results prove that the coulomb potential and the spin-orbit interaction are keys factors to understand the magnetic properties of these series of materials. In addition, we also explain the behavior of a chemical bond of RB 2 compounds through the analysis of the DOS and of the charge density.

Relationship between magnetic ordering and gigantic magnetocaloric effect in HoB2 studied by neutron diffraction experiment

“…These facts imply the existence of FM and AFM exchange interactions in RB 2 , which is expected on the basis of the Ruderman-Kittel-Kasuya-Yoshida indirect exchange interactions that are known to exist in metallic systems [24][25][26]. In fact, the ground state energy of the FM state in HoB 2 was reported to closely approximate that of the AFM state in previous density functional theory calculations of the rare-earth diborides [27].…”

Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2

“…Zazoua et al [14] have investigated mechanical properties and magnetic phase stability of these compounds. The electronic structure and magnetic behaviorofhexagonal R B 2 have been studied using ab-initio density functional theory [15]. Recently, we [16] have presented the lattice dynamical properties for these com-pounds.…”

Phase stability, mechanical, and thermal properties of high‐entropy transition and rare‐earth metal diborides from first‐principles calculations

“…Rare‐earth metal diborides (REB 2 ) have similar structural, physicochemical, and thermal properties to TMB 2 . In addition, rare‐earth (RE) metals in the metallic sublattice of REB 2 can impart diverse electrical and magnetic properties 13 . Therefore, incorporating different REB 2 into HE TMB 2 not only expands the composition design space of HE TMB 2 but also introduces new properties through the RE elements.…”

“…In addition, rare-earth (RE) metals in the metallic sublattice of REB 2 can impart diverse electrical and magnetic properties. 13 Therefore, incorporating different REB 2 into HE TMB 2 not only expands the composition design space of HE TMB 2 but also introduces new properties through the RE elements. However, the phase structure of REB 2 is unstable at room temperature, which hinders the preparation of pure REB 2 using conventional processing techniques.…”