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- W2025654074 abstract "We show how pressure fundamentally alters the repulsive nature of the nonreactive Li-Cs mixture, converting it from strongly phase separating at ambient pressure to strongly long-range ordering at high pressures. The ordered phases found via a global space group optimization within the density-functional theory are ${mathrm{Li}}_{7}mathrm{Cs}$ in the $Cmmm$ structure, LiCs in the $B2$ structure, and ${mathrm{Li}}_{7}mathrm{Cs}$ in the $C2/m$ structure. These structures are remarkably stabilized by a pressure-induced increase in charge transfer from Cs to Li unit, an unusual effect concerning two elements from the same group (isovalent). These high-pressure phases exhibit interesting behaviors: (i) LiCs ($B2$) has its $mathrm{Cs}(5p)$ core states nearly merged with the valence $mathrm{Cs}(6s)$ states, indicating that core states can become valence states at high pressures; (ii) ${mathrm{Li}}_{7}mathrm{Cs}$ ($Cmmm$) structure exhibits an interesting 1D electronic structure within a 3D crystal structure." @default.
- W2025654074 created "2016-06-24" @default.
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- W2025654074 date "2010-06-15" @default.
- W2025654074 modified "2023-10-12" @default.
- W2025654074 title "Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures" @default.
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- W2025654074 doi "https://doi.org/10.1103/physrevlett.104.245501" @default.
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