1999
DOI: 10.1103/physrevb.60.6372
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Tight-binding model of selenium disordered phases

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Cited by 29 publications
(22 citation statements)
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“…In Ref. 4 it became clear that the independent electron approximation inherent to the TB model is responsible for an excess of charge transfer between threefold coordinated and terminal atoms-close to 0.9e Ϫ . As a consequence, an excess of threefold and onefold coordinated atoms was observed-most of them forming valence alternation pairs, VAP's-in marked disagreement with the ab initio reference results 6 and the experimental evidence.…”
Section: Introductionmentioning
confidence: 99%
“…In Ref. 4 it became clear that the independent electron approximation inherent to the TB model is responsible for an excess of charge transfer between threefold coordinated and terminal atoms-close to 0.9e Ϫ . As a consequence, an excess of threefold and onefold coordinated atoms was observed-most of them forming valence alternation pairs, VAP's-in marked disagreement with the ab initio reference results 6 and the experimental evidence.…”
Section: Introductionmentioning
confidence: 99%
“…The TB parametrization [9] has been introduced for disordered selenium following the techniques developed by Goodwin et al [11]. It was thoroughly tested by molecular dynamics calculations in liquid and amorphous phases and the results were compared to experiments and to ab initio calculations.…”
Section: Simulation Methodsmentioning
confidence: 99%
“…Self-consistency was taken into account via the on-site Hubbard term within the TB model [13,14]. We used the velocity Verlet algorithm to follow the motion of atoms with a time step equal to Dt ¼ 2 fs.…”
Section: Sample Preparationmentioning
confidence: 99%