Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations
Physical Review B - Condensed Matter and Materials Physics Volume 63 Issue 9
published_at 2001-02-12
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| File | |
| Title ( eng ) |
Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations
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| Creator |
Shimojo Fuyuki
Zempo Yasunari
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| Source Title |
Physical Review B - Condensed Matter and Materials Physics
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| Volume | 63 |
| Issue | 9 |
| Abstract |
The stability of local chain structures formed by Te atoms in liquid KxTe1-x mixtures (x = 0.0, 0.2, and 0.5) is studied by ab initio molecular-dynamics simulations. It is confirmed by investigating the atomic and electronic structures that at x = 0.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equiatomic concentration, most of the Te atoms form the Te2 2- dimers, as expected by the Zintl rule. From the time evolution of local atomic configurations, it is found that the Zintl Te2 2- dimers interact with each other, and the bond breaking and the rearrangement of dimers occur rather frequently.
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Physical Society
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| Date of Issued | 2001-02-12 |
| Rights |
Copyright (c) 2001 American Physical Society.
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.63.094206
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.63.094206
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