title: Structure and Electronic Properties of Fe2SH3Compound under High Pressure.
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 FexSyHz(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 Fe2SH3composition stabilizes into an orthorhombic structure with Cmc21symmetry, 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 Cmc21-structured Fe2SH3. The different superconducting mechanisms between Fe2SH3and H3S were compared and analyzed.
authors: Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University , Changchun 130024, China.|State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors: Shoutao
authors: S
authors: Zhang
authors: Geophysical Lab, Carnegie Institution of Washington , Washington, District of Columbia 20015, United States.
authors: Li
authors: L
authors: Zhu
authors: Department of Physics and Engineering Physics, University of Saskatchewan , Saskatoon, Canada S7N 5E2.
authors: Hanyu
authors: H
authors: Liu
authors: Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University , Changchun 130024, China.|State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, China.
authors: Guochun
authors: G
authors: Yang