S. N. Garibova1,2, M. E. Aliyev3, U. I. Ashurova4, L. C. Suleymanova4, A. M. Kerimova1, S. A. Rzayeva1, S. O. Guseynova1, H. I. Novruzova1, R. Z. Amirov1, F. Sarcan5
Chalcogenide Letters, Vol.22, No.12, pp. 999-1008, 2025, DOI:10.15251/CL.2025.2212.999
- 03 December 2025
Abstract In this work, the electronic behavior of the chalcogenide semiconductor Ge2Sb2Te5 was examined using a first-principles computational approach. The study was carried out within the density functional theory framework, where the spin-polarized generalized gradient approximation was applied through the Atomistix ToolKit software. A double-zeta polarized basis set formed the foundation of the calculations, while exchange–correlation interactions were treated using the Perdew–Burke–Ernzerhof functional. Sampling of the Brillouin zone was performed
according to the Monkhorst–Pack method with a 2 × 2 × 2 k-point grid, ensuring accuracy through special-point
integration. Atomic configuration optimization, also conducted in Atomistix ToolKit,… More >