| Abstrakt: |
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 Löwdin) 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. [ABSTRACT FROM AUTHOR] |
