6533b82bfe1ef96bd128ce50
RESEARCH PRODUCT
Density variations in liquid tellurium: Roles of rings, chains and cavities
Jaakko AkolaJaakko AkolaJaakko AkolaRobert O. JonesRobert O. JonesShinji KoharaE. BychkovTakeshi Usukisubject
DiffractionMaterials scienceCondensed matter physicsbusiness.industryBand gapchemistry.chemical_elementCondensed Matter PhysicsRing (chemistry)Electronic Optical and Magnetic MaterialsJMetalSemiconductorchemistryvisual_artX-ray crystallographyvisual_art.visual_art_mediumMelting pointddc:530businessTelluriumdescription
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 the electronic properties (band gap and dc conductivity) upon cooling are consistent with a transition from a high-temperature metal to a semiconductor.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-03-12 |