Abstract
The isovalent substitution of Te for Se in the superconducting α-FeSe raises TC where the average chalcogen-Fe bond angle decreases and the chalcogen-Fe distance increases. Locally, however, the Se and Te ions do not share the same site and have two distinct z coordinates, in contrast to what is presumed in the P4/nmm symmetry. The local bond angle between the chalcogens and Fe increases with the substitution, consistent with the rise in T C, the Fe-Te bonds become shorter than in the binary FeTe, while the Fe-Se bonds stay the same as in the binary. Ab initio calculations based on spin density functional theory yielded an optimized structure with distinct z coordinates for Se and Te, in addition to a stronger hybridization of Te with Fe.
| Original language | English |
|---|---|
| Article number | 134524 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 81 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - Apr 26 2010 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
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Local atomic structure of superconducting FeSe1-x Tex . / Louca, Despina; Horigane, Kazumasa; Llobet, A.; Arita, R.; Ji, S.; Katayama, N.; Konbu, S.; Nakamura, K.; Koo, T. Y.; Tong, P.; Yamada, K.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 13, 134524, 26.04.2010.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Local atomic structure of superconducting FeSe1-x Tex
AU - Louca, Despina
AU - Horigane, Kazumasa
AU - Llobet, A.
AU - Arita, R.
AU - Ji, S.
AU - Katayama, N.
AU - Konbu, S.
AU - Nakamura, K.
AU - Koo, T. Y.
AU - Tong, P.
AU - Yamada, K.
PY - 2010/4/26
Y1 - 2010/4/26
N2 - The isovalent substitution of Te for Se in the superconducting α-FeSe raises TC where the average chalcogen-Fe bond angle decreases and the chalcogen-Fe distance increases. Locally, however, the Se and Te ions do not share the same site and have two distinct z coordinates, in contrast to what is presumed in the P4/nmm symmetry. The local bond angle between the chalcogens and Fe increases with the substitution, consistent with the rise in T C, the Fe-Te bonds become shorter than in the binary FeTe, while the Fe-Se bonds stay the same as in the binary. Ab initio calculations based on spin density functional theory yielded an optimized structure with distinct z coordinates for Se and Te, in addition to a stronger hybridization of Te with Fe.
AB - The isovalent substitution of Te for Se in the superconducting α-FeSe raises TC where the average chalcogen-Fe bond angle decreases and the chalcogen-Fe distance increases. Locally, however, the Se and Te ions do not share the same site and have two distinct z coordinates, in contrast to what is presumed in the P4/nmm symmetry. The local bond angle between the chalcogens and Fe increases with the substitution, consistent with the rise in T C, the Fe-Te bonds become shorter than in the binary FeTe, while the Fe-Se bonds stay the same as in the binary. Ab initio calculations based on spin density functional theory yielded an optimized structure with distinct z coordinates for Se and Te, in addition to a stronger hybridization of Te with Fe.
UR - http://www.scopus.com/inward/record.url?scp=77955181316&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77955181316&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.81.134524
DO - 10.1103/PhysRevB.81.134524
M3 - Article
AN - SCOPUS:77955181316
VL - 81
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 13
M1 - 134524
ER -