@Article{CL.2025.223.205,
AUTHOR = {Q. N. Gao, H. L. Zhang, Z. H. Dong, Y. J. Liu, N. N. Zhou, P. P. Zhang, J. Wang},
TITLE = {The structural, mechanical, electronic, and thermodynamic properties of Cu-doped SnTe studied by first-principles calculations},
JOURNAL = {Chalcogenide Letters},
VOLUME = {22},
YEAR = {2025},
NUMBER = {3},
PAGES = {205--221},
URL = {http://www.techscience.com/CL/v22n3/64901},
ISSN = {1584-8663},
ABSTRACT = {The structural, mechanical, electronic, and thermodynamic properties of CuC<sub>x</sub>SnC<sub>1-x</sub>Te (x = 0, 
0.03125, 0.0625, 0.125, and 0.25) are investigated through first-principles calculations. The 
studied structures are all cubic and own negative enthalpy of formation. The elastic constants 
and mechanical properties (B, G, E and ν) are predicted. The bandgap of SnTe evaluated by 
HSE06 is 0.25 eV, closing to the experimental data 0.19 eV. All studied Cu-doped 
compounds behave metallic. In addition, the thermodynamic properties (G, H, S, C<sub>P</sub>, and 
CC<sub>V</sub>) of the materials, together with the bulk modulus and thermal expansion coefficient 
versus temperature have been evaluated. },
DOI = {10.15251/CL.2025.223.205}
}