Journal Article

PreJuSER-9152

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density variations in liquid tellurium: Roles of rings, chains and cavities

Akola, J. ; Jones, R. O.FZJ* ; Kohara, S. ; Usuki, T. ; Bychkov, E.

2010
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10996  doi:10.1103/PhysRevB.81.094202

Abstract: 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 % of the total). A higher-order gradient expansion of the exchange-correlation functional is needed to describe structural details. Changes in the electronic properties (band gap and dc conductivity) upon cooling are consistent with a transition from a high-temperature metal to a semiconductor.

Keyword(s): J

Note: The HEXRD experiment was approved by JASRI (Proposal No. 2009A1207), and the calculations were performed on IBM Blue Gene/P and p6 575 computers in the FZ Julich with grants from the FZJ and the John von Neumann Institute for Computing (NIC). We thank C. Bichara for discussions and providing the original data of Ref. 5, and the Academy of Finland (J.A.), the Japan Science and Technology Agency (S. K. and T. U.), and the European Union Interreg IVA Program (E. B.) for support.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2010

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