Reference : Structure of high-temperature fluid selenium
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physical, chemical, mathematical & earth Sciences : Chemistry
Structure of high-temperature fluid selenium
Raty, Jean-Yves mailto [Université de Liège - ULiège > Département de physique > Physique de la matière condensée]
Saul, A. [> > > >]
Gaspard, Jean-Pierre mailto [Université de Liège - ULiège > Département de physique > Département de physique]
Bichara, C. [> > > >]
Physical Review. B : Condensed Matter
American Institute of Physics
Yes (verified by ORBi)
New York
[en] Theoretical or Mathematical/ ab initio calculations ; band structure ; liquid structure ; selenium ; tight-binding calculations/ high-temperature fluid structure ; semiempirical tight-binding energy model ; dispersion forces ; band-structure parameters ; ab initio calculations ; simulated liquid structures ; X-ray scattering ; extended X-ray absorption fine-structure ; Monte Carlo simulations ; breaking ; branching ; Se chains ; electrical conductivity ; metal-nonmetal transitions ; semiconductor-metal transitions ; Se/ A6125M Structure of liquid metals and liquid alloys A7115A Ab initio calculations (condensed matter electronic structure) A7125L Electronic structure of liquid metals and semiconductors and their alloys A7115F Atomic- and molecular-orbital methods (condensed matter electronic structure)/ Se/el
[en] A semiempirical tight-binding energy model is developed for selenium. It includes s and p electrons as well as an empirical description of the dispersion forces that proves necessary at the liquid densities under study. The band-structure parameters are obtained by fitting abinitio calculations. The simulated liquid structures are in very good agreement with the most recent X-ray scattering and extended X-ray absorption fine-structure experiments in a broad temperature and density range. The Monte Carlo simulations performed show that the complex liquid structures observed result from the breaking and branching of the selenium chains. The total coordination number is shown to result from the balance between one-, two-, and threefold coordinated atoms. The role of these defects is discussed in relationship with the electrical conductivity of the liquid, i.e., the semiconductor-metal and metal-nonmetal transitions observed at high pressures
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