期刊
PHYSICAL REVIEW B
卷 81, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.134524
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资金
- U.S. Department of Energy, Division of Materials Science [DE-FG02-01ER45927]
- Grants-in-Aid for Scientific Research [22740215] Funding Source: KAKEN
The isovalent substitution of Te for Se in the superconducting alpha-FeSe raises T-C 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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