Engineering Physics Annotation << Back MODELING OF THE BAND STRUCTURE AND PHONON SPECTRUM OF THE CU–TE SYSTEM IN THE NANO- AND MACROSTATE A.R. KURBANGULOV, L.V. TSYGANKOVA, N.N. BIKKULOVA, D.I. SAFARGALIEV, G.R. NIGMATULLINA The results of work on model computer calculations of the phase diagram of the Cu–Te system are reported. The phase diagram was modeled using the USPEX program, based on evolutionary algorithms to find the best crystal structure, using the density functional theory. The band structure and phonon spectrum were calculated using the Quantum Espresso program, which implements ab initio molecular dynamics methods for modeling materials. Keywords: copper telluride, nanodot, phase diagram, band structure, phonon spectrum, USPEX, Quantum Espresso. DOI: 10.25791/infizik.10.2020.1165 Pp. 29-33.