Ab initioinvestigation of the temperature-dependent elastic properties of Bi, Te and Cu.

Using density functional theory andab initiomolecular dynamics, we have investigated the elastic properties of Bi, Te and Cu as a function of temperature. We compare calculated quantities which can be used to determine the effectiveness of our proposed method, such as the bulk (K), shear (G), and Young's (E) moduli. We also computed Poisson's ratio (ν) and the Pugh ratio (γ) for each of these materials at different temperatures to investigate changes in ductility. We have used the elastic moduli to calculate the Debye temperature (ΘD) and minimum thermal conductivity (kmin) of these materials as a function of temperature. We found that the elastic properties calculated in this work are in good agreement with experimental work. The inclusion of temperature effects has allowed for the proper prediction of ductility for each of these materials, a feat that standard density functional theory calculations has previously been unable to accomplish for Bi and Te.