Crystals, Год журнала: 2025, Номер 15(1), С. 61 - 61

Опубликована: Янв. 9, 2025

The crystalline state of matter serves as a reference point in the context studies properties variety chemical compounds. This is due to fact that prepared solids practically useful materials (inorganic or organic) may be utilized for thorough characterization important such (among others) energy bandgap, light absorption, thermal and electric conductivity, magnetic properties. For reason it develop mathematical descriptions (models) structures crystals. They used interpretation experimental data and, well, predictions novel, unknown compounds (i.e., design novel practical applications photovoltaics, catalysis, electronic devices, etc.). aim this article review most models crystal vary, among others, from quantum (e.g., density functional theory, DFT), through discrete mathematics cellular automata, CA), machine learning artificial neural networks, ANNs).

Язык: Английский