Article (Scientific journals)
Structure of high-temperature fluid selenium
Raty, Jean-Yves; Saul, A.; Gaspard, Jean-Pierre et al.
1999In Physical Review. B, Condensed Matter, 60 (4), p. 2441-24482448
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Keywords :
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
Abstract :
[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
Disciplines :
Physics
Chemistry
Author, co-author :
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Saul, A.
Gaspard, Jean-Pierre  ;  Université de Liège - ULiège > Département de physique > Département de physique
Bichara, C.
Language :
English
Title :
Structure of high-temperature fluid selenium
Publication date :
1999
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
60
Issue :
4
Pages :
2441-24482448
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 25 January 2012

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