TY  - EJOU
AU  - Garibova, S. N. 
AU  - Aliyev, M. E. 
AU  - Ashurova, U. I. 
AU  - Suleymanova, L. C. 
AU  - Kerimova, A. M. 
AU  - Rzayeva, S. A. 
AU  - Guseynova, S. O. 
AU  - Novruzova, H. I. 
AU  - Amirov, R. Z. 
AU  - Sarcan, F. 

TI  - Density Functional Theory Analysis of the Electronic Properties of the Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>
T2  - Chalcogenide Letters

PY  - 2025
VL  - 22
IS  - 12
SN  - 1584-8663

AB  - In this work, the electronic behavior of the chalcogenide semiconductor Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> 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, allowed the determination
of the most energetically favorable arrangement for the Ge–Sb–Te lattice. Structural characteristics—including
crystallite size and crystallinity—were evaluated using the Debye–Scherrer and Halder–Wagner analytical method. The relaxation of the unit cell revealed a marked redistribution of atoms, most notably between Ge and Te positions, resulting in higher symmetry and improved stability. Furthermore, the analysis indicated that distinct Ge–Sb–Te phases exhibit measurable differences in lattice constants, which in turn influence their physical performance.
The refined structural model, characterized by enhanced symmetry and stability, provides a reliable representation
of crystalline Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>, making it a valuable reference for phase-change memory technology development. 
KW  - First principle calculation; amorphous material; data storage elements; chalcogenide; spins generalized gradient approximation

DO  - 10.15251/CL.2025.2212.999