0000000000673647
AUTHOR
Takeshi Usuki
Density variations in liquid tellurium: Roles of rings, chains and cavities
Liquid tellurium has been studied by density-functional/molecular-dynamics simulations at 560, 625, 722, and 970 K and by high-energy x-ray diffraction (HEXRD) at 763 K and 973 K. The HEXRD measurements agree very well with earlier neutron-scattering data of Menelle et al. The density maximum near the melting point (722 K) reflects the competition between twofold and threefold local coordination, which results in chain formation and changed ring statistics at lower $T$, and the variation with $T$ of the volume of cavities ($26--35\text{ }\mathrm{%}$ of the total). A higher-order gradient expansion of the exchange-correlation functional is needed to describe structural details. Changes in th…
Amorphous Ge15Te85: density functional, high-energy x-ray and neutron diffraction study
The structure and electronic properties of amorphous Ge15Te85 have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agree with the experimental structure factors S(Q), and have (2) energies close to the DF minimum and (3) a semiconducting band structure. The best structure is based on the melt-quenched DF structure and has a small number of Ge–Ge bonds. It shows interlocking networks of Te and GeTe with a significant fraction (22–24%) of voids (cavities). Ge occurs with both tetrahedral and 3 + 3 defective octahedral…