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Issue 59, 2019
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Prediction of pressure-induced phase transformations in Mg3As2

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Abstract

Pressure is a fundamental tool that can induce structural and electronic transformations, which is helpful to search for exotic materials not accessible at ambient conditions. Here, we have performed an extensive structural study on cubic Mg3As2 in a pressure range of 0–100 GPa by using a combination of structure predictions and first-principle calculations. Interestingly, two novel structures with space groups C2/m and P[1 with combining macron] were uncovered that become energetically most stable at pressures of 12 GPa and 30 GPa, respectively. Phonon dispersions demonstrate that the three phases are dynamically stable in their respective low-enthalpy pressure ranges. The electronic calculations show that Mg3As2 keeps semiconductor properties at pressures up to 100 GPa. The interesting thing is that the direct semi-conducting property of Mg3As2 transforms into indirect semi-conducting when the pressure is above 12 GPa. The current results provide new insights for understanding the behavior of Mg3As2 at high pressures.

Graphical abstract: Prediction of pressure-induced phase transformations in Mg3As2

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Publication details

The article was received on 14 Aug 2019, accepted on 25 Sep 2019 and first published on 25 Oct 2019


Article type: Paper
DOI: 10.1039/C9RA06341B
RSC Adv., 2019,9, 34401-34405
  • Open access: Creative Commons BY-NC license
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    Prediction of pressure-induced phase transformations in Mg3As2

    K. Yang, J. Shi, S. Ding, R. Su, W. Cui, M. Xu, J. Hao and Y. Li, RSC Adv., 2019, 9, 34401
    DOI: 10.1039/C9RA06341B

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