Solving Static and Dynamic Disorder in Cu₄TiTe₄: Crystal Structure and Thermodynamic Properties.

ABSTRACT: Cu₄TiTe₄ shows positional disorder because one of the copper atoms does not occupy a precise position in the unit cell. This fact complicates the development of simple and reliable crystalline models capable of capturing the promising thermodynamic and optical properties of Cu₄TiTe₄. Here, we select practical supercells accounting for the different Cu atomic environments in the crystal and identify nonequivalent structural configurations. Their electronic energies and thermodynamic properties are calculated by coupling DFT and the quasi-harmonic approximations. Average values corresponding to the experimentally observed Cu₄TiTe₄ structure are obtained introducing Boltzmann weights based on the total energy of these configura

SUBMITTER: Suarez-Recio J 

PROVIDER: S-EPMC12571381 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature