首页|Exploration of potassium silicide compounds under high pressure

Exploration of potassium silicide compounds under high pressure

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  • NSTL
  • Elsevier
Herein, we have performed extensive swarm-intelligence structures searching simulations on the KSix (x = 4, 5, 6, 7, 8) compounds within the pressure range from 0 to 50 GPa. Seven crystal structures of potassium silicides are proposed, and the dynamic stability of these phases were explored in the corresponding pressure range. KSi4 was predicted to be stable, and it was found to have two phases, named C2/m-a and C2/m-b, respectively. As for KSi5, two thermodynamically stable phases were determined as C2/m and Imma, respectively. Above 1.33 GPa, the proposed monoclinic phase with C2/m is energetically favorable. With the increasing pressure, our proposed new Imma phase becomes energetically favorable at 16 GPa. For KSi6, it was determined that has the following space groups, Cmcm, C2/m and P-6/m. These findings provide insights for helping advance our understanding of the KSix compounds under high pressure.

First-principles calculationsHigh pressureCrystal structure predictionPotassium silicidesGENERALIZED GRADIENT APPROXIMATION

Zhang, Xinyue、Li, Wenjing、Gao, Lili、Cui, Xiangyue、Zhang, Dandan、Liu, Yang、Xi, Yafan、Zhang, Miao、Peng, Feng

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Beihua Univ

Luoyang Normal Univ

2022

10.1016/j.physb.2022.414013

Physica

Physica

ISSN：0921-4526
年,卷(期)：2022.639
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