A DFT Computational Study of Type-I Clathrates A₈Sn_46-x (A = Cs or NH₄, x = 0 or 2).

ABSTRACT: Semiconducting clathrates have attracted considerable interest in the field of thermoelectric materials. We report here a computational study on the crystal structure, the enthalpy of formation, and the physical properties of the following type-I clathrates: (a) experimentally studied Cs₈Sn₄₄ and hypothetical Cs₈Sn₄₆ and (b) hypothetical (NH₄)₈Sn_46-x (x = 0 or 2). The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states. Comparison of the chemical bonding of the structural models is performed via the electron localization function. The results show that the presence an

SUBMITTER: Kelaidis N 

PROVIDER: S-EPMC11433220 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature