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Pressure-induced structural phase transition in Li4Ge

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Abstract

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations. We find that the ground-state Li4Ge under ambient conditions has a cubic symmetry. Li4Ge undergoes a structural phase transition at about 2 GPa from the cubic P213 phase to the R[3 with combining macron]m phase. The dynamic and mechanical stabilities of P213 and R[3 with combining macron]m were confirmed by phonon and elastic constant calculations. From the calculated elastic constants, we obtained the elastic moduli and discussed their elastic anisotropy effect. Our calculation shows that the P213 structure is brittle while the R[3 with combining macron]m structure is ductile. The anisotropic properties of R[3 with combining macron]m are more pronounced than those of P213 at ambient pressure. P213-Li4Ge is a narrow band gap semiconductor while the R[3 with combining macron]m phase is a poor metal.

Graphical abstract: Pressure-induced structural phase transition in Li4Ge

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Publication details

The article was received on 14 May 2018, accepted on 03 Sep 2018 and first published on 04 Sep 2018


Article type: Communication
DOI: 10.1039/C8CE00783G
Citation: CrystEngComm, 2018, Advance Article
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    Pressure-induced structural phase transition in Li4Ge

    C. Hao, Y. Li, Q. Zhu, X. Chen, Z. Wang and Y. Li, CrystEngComm, 2018, Advance Article , DOI: 10.1039/C8CE00783G

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