Structure and Electronic Properties of Fe<sub>2</sub>SH<sub>3</sub> Compound under High Pressure
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Bibliographic record
Abstract
Inspired by the diverse properties of hydrogen sulfide, iron sulfide, and iron hydrides, we combine first-principles calculations with structure prediction to find stable structures of Fe–S–H ternary compounds with various Fe x S y H z ( x = 1–2; y = 1–2; z = 1–6) compositions under high pressure with the aim of finding novel functional materials. It is found that Fe 2 SH 3 composition stabilizes into an orthorhombic structure with Cmc 2 1 symmetry, whose remarkable feature is that it contains dumbbell-type Fe with an Fe–Fe distance of 2.435 Å at 100 GPa, and S and H atoms directly bond with the Fe atoms exhibiting ionic bonding. The high density of states at the Fermi level, mainly coming from the contribution of Fe-3d, indicates that it satisfies the Stoner ferromagnetic condition. Notably, its ferromagnetic ordering gradually decreases with increasing pressure, and eventually collapses at a pressure of 173 GPa. As a consequence, magnetic and nonmagnetic transition can be achieved by controlling the pressure. In addition, there is a very weak electron–phonon coupling in Cmc 2 1 -structured Fe 2 SH 3 . The different superconducting mechanisms between Fe 2 SH 3 and H 3 S were compared and analyzed.
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| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
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