Structure and dynamics in amorphous tellurium and Ten clusters: A density functional study

Akola, J.; Jones, R. O.

doi:10.1103/PhysRevB.85.134103

Journal Article

PreJuSER-21034

Structure and dynamics in amorphous tellurium and Ten clusters: A density functional study

Akola, J. ; Jones, R. O.FZJ*

2012
APS College Park, Md.

Physical review / B 85(13), 134103 (2012) [10.1103/PhysRevB.85.134103]

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Please use a persistent id in citations: http://hdl.handle.net/2128/10862 doi:10.1103/PhysRevB.85.134103

Abstract: Density functional/molecular dynamics simulations have been performed on amorphous tellurium (a melt-quenched sample of 343 atoms at 300 K) and on Te clusters with up to 16 atoms. The former extend our calculations on liquid Te at 560, 625, 722, and 970 K [Phys. Rev. B 81, 094202 (2010)]. We discuss trends in structures (including those of other group-16 elements), electronic densities of states, and vibration frequencies. Chain structures are common in S and Se, but the chains in amorphous Te are short, and branching sites with threefold-coordinated atoms are common. The energy difference between two- and threefold local coordination depends sensitively on the exchange-correlation functional used. Cavities are characteristic of amorphous Te (37% of total volume), but are absent in crystalline (trigonal) Te.

Keyword(s): J

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Physics, Condensed Matter

Note: The calculations were performed on IBM Blue Gene/P (Jugene) and Intel Xeon computers in the FZ Julich with grants from the FZJ and the John von Neumann Institute for Computing (NIC). We thank S. Kohara for computing the ring distributions [Fig. 12(a)], J. Heinen and co-workers, particularly I. Heimbach and F. Rhiem, for developing an efficient program for cavity analysis, and J. C. Mauro for providing original data from Ref. 22 [Fig. 7(a)]. J.A. thanks the Academy of Finland for financial support.

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