ELECTRONIC STRUCTURE, CHEMICAL BONDING, AND PHASE STABILITY OF THORIUM BORIDES ThB4, ThB6 AND ThB12

Electronic structures (total and partial densities of states and energy bands) of Th-B systems (ThB4, ThB6, and ThB12 structures) are determined by ab initio methods of the band theory with the account of relativistic effects within the spin-orbit coupling formalism and the gradient approximation of the exchange-correlation functional. Parameters of chemical bonding (orbital populations and atomic charges by Bader, Mulliken, and Lowdin) in these compounds are determined. The crystal orbital population is analyzed by the COHP method. The behavior of formation energy of these compounds is considered depending on the partial content of boron. The obtained theoretical results are compared with the previously reported data.

Automated summary

In this study, the electronic structures and chemical bonding parameters of Th-B systems (ThB4, ThB6, and ThB12 structures) were investigated using ab initio methods and considering relativistic effects. The behavior of formation energy in relation to the partial content of boron was also examined.