Theoretical prediction of the structural, elastic, mechanical and phonon properties of bismuth telluride under pressure

摘要: Bismuth telluride (Bi2Te3) is one of the most intricate materials with its semiconducting, insulating and pressure-induced superconducting properties. Although different theoretical works have been carried out to understand confusing properties Bi2Te3, information about high pressure structural, elastic, mechanical phonon this significant material still rare. Unlike earlier approaches, two-body interatomic potentials in Morse potential form employed for first time predict density, phase transition pressure, elastic constants, bulk, shear Young moduli wave velocities Bi2Te3 under pressures up 12 GPa. α → β was found be 10 The results above quantities agree well experiments are better than some published data. In addition, effect on dispersion density states (DOS) were also evaluated same their satisfactory, especially low-frequency acoustic portions phonons.