Pressure-induced Ge2Se3 and Ge3Se4 crystals with low superconducting transition temperatures

Literature Information

Publication Date 2019-07-01
DOI 10.1039/C9CP02362C
Impact Factor 3.676
Authors

Hulei Yu, Yue Chen


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Abstract

Evolutionary algorithms and density functional theory are applied to investigate the Ge–Se system under pressure. Binary crystalline compounds Ge2Se3 and Ge3Se4 with unconventional stoichiometries are predicted to be energetically and dynamically stable. Ge2Se3 with a space group of R3m(hR5) is predicted to become stable above 5 GPa and exhibit phase transitions at higher pressures. Ge3Se4 is found to become stable from 40 GPa with a body-centred cubic I3d crystal structure. Moreover, the conventional GeSe compound is predicted to become unstable above 50 GPa. By calculating the electron localization function, we show that electrons become more delocalized in Ge2Se3 as pressure increases. On the basis of band structure and electron–phonon coupling computations, Ge2Se3 and Ge3Se4 are shown to be metallic and exhibit superconducting transitions at low temperatures.

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Contents list

2023-12-13 Front/Back Matter

DOI: 10.1039/D3SC90241B

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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