Computer simulation of the density of states and band structure of NaF nanotubes
Istlyaup A. Myasnikova L. Sergeyev D. Konuhova M. Popov A.I.
1 July 2024American Institute of Physics
Low Temperature Physics
2024#50Issue 7569 - 573 pp.
Modern solid-state physics increasingly focuses on the study of nanomaterials and the development of nanotechnologies. Various theoretical methods and research technologies are actively used to elucidate the significance of experimental results related to the study of solid-state defects. Progress in this field is likely associated with advancements in computer technologies and the development of modern quantum-chemical packages. The obtained spectra reveal a certain number of energy levels in the energy range from -30 to 20 eV. We determine the band structure, density of states, and total energy of NaF nanotubes with parameters (m, n), where m = 4, 5, 6, 8, and n = 1, 2, 3. The characteristics modeling is conducted using the Atomistix ToolKit software package and Virtual NanoLab program. This work presents the results of computer modeling of the density of states and total energy of NaF nanotubes within the framework of density functional theory. The obtained results allow classifying the tubular structures of NaF as quantum dots and contribute to further research into alkali metal halide crystals in nanostructures.
band structure. , density of states , NaF nanotubes , total energy
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K. Zhubanov Aktobe Regional University, Aktobe, 030000, Kazakhstan
Institute of Solid State Physics, University of Latvia, Riga, LV-1063, Latvia
K. Zhubanov Aktobe Regional University
Institute of Solid State Physics
10 лет помогаем публиковать статьи Международный издатель
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