TY - JOUR
T1 - Local atomic structure of superconducting FeSe1-x Tex
AU - Louca, Despina
AU - Horigane, K.
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.
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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 -