Quantum-mechanical calculation of electronic structure of boron nitride nano tubes alloyed with titanium by the density functional method

Within the framework of density functional theory, a theoretical study of structural features of non-carbon boron nitride nano tubes alloyed with titanium (Ti) elements has been carried out. The boron nitrides nano tube has been chosen as the object of research. With the implementation of the density functional theory method and the use of the WIEN2k software package, the electronic structure of boron nano tubes has been studied, and results obtained have been compared with the data of experimental measurements. Further, with the substitution of one Ti atom in the boron nano tubes crystal lattice, the band structure of the boron nano tubes + Ti system and the changes occurring in it have been studied. (author)