Density variations in liquid tellurium: Roles of rings, chains, and cavities

被引：47

作者：

Akola, J. ^{[1
,2
,3
]}

Jones, R. O. ^{[1
,4
,5
]}

Kohara, S. ^{[6
]}

Usuki, T. ^{[7
]}

Bychkov, E. ^{[8
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Univ Jyvaskyla, Dept Phys, Nanosci Ctr, FI-40014 Jyvaskyla, Finland

[3] Tampere Univ Technol, Dept Phys, FI-33101 Tampere, Finland

[4] Forschungszentrum Julich, German Res Sch Simulat Sci, D-52425 Julich, Germany

[5] Rhein Westfal TH Aachen, D-52425 Julich, Germany

[6] JASRI SPring 8, Res & Utilizat Div, Sayo, Hyogo 6795198, Japan

[7] Yamagata Univ, Grad Sch Sci & Engn, Yamagata 9908560, Japan

[8] Univ Littoral, CNRS, UMR 8101, Lab Physicochim Atmosphere, F-59140 Dunkerque, France

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 09期

基金：

日本科学技术振兴机构; 芬兰科学院;

关键词：

MOLECULAR-DYNAMICS; NEUTRON-SCATTERING; LOCAL-STRUCTURE; WATER; APPROXIMATION; ALLOYS; TE; DIFFRACTION; CONDUCTION; METALS;

D O I：

10.1103/PhysRevB.81.094202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：7

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