High-pressure modulated structures in beryllium chalcogenides

Feng, Xiaolei; Gao, Pengyue; Li, Xue; Wu, Min; Wang, Hui; Lv, Jian; Redfern, Simon A. T.; Liu, Hanyu

doi:10.1103/physrevb.100.014102

Cited by 3 publications

(3 citation statements)

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“…In order to acquire the accurate phase diagram of ternary Be-S-H, we need first to determine the binary Be-H, S-H and S-Be as the reference compounds. The S-H, 7,8,47 and Be-H 48,49 systems have been extensively studied in the range of pressures explored in the previous work, while the phase diagram for the Be-S system is only revealed below 100 GPa, 50,51 which lacks the structural information at high pressures. We thus performed the structural predictions for Be-S at pressures of 100, 200, and 300 GPa (see Fig.…”

Section: Resultsmentioning

confidence: 99%

“…S1(a), ESI †), in agreement with the previous work. 50,51 At 200 GPa, only BeS is stable (Fig. S2(a), ESI †) and under further compression to 300 GPa, a hitherto unknown compound BeS 4 becomes energetically stable (Fig.…”

Section: Resultsmentioning

confidence: 99%

“…48,49 In the Be-S system, two stoichiometries BeS and BeS 2 are stabilized at high pressure, both of which are semiconducting. 50,51 In view of the rich phase diagram and diverse properties of the H-S, Be-H and Be-S binary systems, we believe that there should exist stable compounds that exhibit unique properties in Be-S-H ternary compounds under high pressure. Consequently, in this work, the crystal structures and superconductivity for ternary Be x S y H z compounds were investigated at pressures of 100, 200, and 300 GPa.…”

Section: Introductionmentioning

confidence: 99%

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The exotically stoichiometric compounds in Al–S system under high pressure

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Zhu

et al. 2020

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Aluminum and sulfur, as abundant elements in earth, only form Al2S3 in nature at ambient pressure. It has been realized that the stoichiometry of compounds may change under high pressure, which is crucial in the discovery of novel materials. In this work, we systematically perform structure search for Al–S system under pressure. Four binary compounds of Al–S with exotic stoichiometries of AlS, Al2S, Al3S4, and AlS2 are found at high pressure and show exciting physical properties. In particular, Al3S4 becomes a superconductor with a predicted superconducting transition temperature Tc of 20.9 K at 100 GPa, while the pressure-induced Al2S becomes an electride, where the valence electrons of aluminum strongly localize in the interstices, acting as anions, at a pressure of 70 GPa. This work provides a viable direction for further experimental study of the properties of Al–S system.

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Phase transitions of alkaline-earth metal sulfides under pressure

Wang

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Shao

et al. 2021

Mater. Res. Express

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We have systematically explored the crystal structures of alkaline-earth metal sulfides under pressure by using a swarm-intelligence structural prediction method. At low pressures we successfully reproduced their known structures and phase transition sequences. Under high pressure, MgS is predicted to transform from B28 to a β-NbP-type structure at 262 GPa. CaS and SrS present the same phase transition sequence, from B2 to a β-NbP-type structure, while BaS is predicted to transform to a Imma structure. The Imma structure is actually similar to the β-NbP-type structure, as it can be seen as a modulated distortion of the latter structure. The absence of any imaginary phonon mode for the predicted structures suggests that they are dynamically stable. The calculated electronic band structures and density of states reveal that all the predicted phases are metallic, except that MgS is a semiconductor. Subsequent electron-phonon coupling calculations suggest that Imma BaS is a superconductor with a low T c of 1.32 K, while β-NbP MgS, CaS and SrS are not superconductors. The current study provides a comprehensive analysis of phase transitions for alkaline-earth metal sulfides up to 300 GPa and might stimulate experimental studies in the future.

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High-pressure modulated structures in beryllium chalcogenides

Cited by 3 publications

References 49 publications

Superconducting Be₂SH₃ with kagome hydrogen at high pressure

Superconducting Be₂SH₃ with kagome hydrogen at high pressure

The exotically stoichiometric compounds in Al–S system under high pressure

Phase transitions of alkaline-earth metal sulfides under pressure

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High-pressure modulated structures in beryllium chalcogenides

Cited by 3 publications

References 49 publications

Superconducting Be2SH3 with kagome hydrogen at high pressure

Superconducting Be2SH3 with kagome hydrogen at high pressure

The exotically stoichiometric compounds in Al–S system under high pressure

Phase transitions of alkaline-earth metal sulfides under pressure

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Product

Resources

About

Superconducting Be₂SH₃ with kagome hydrogen at high pressure

Superconducting Be₂SH₃ with kagome hydrogen at high pressure