The effect of hydrostatic pressure on structural, piezoelectric and dielectric properties of wurtzite and zinc-blende BeO crystals with DFT-DFPT calculations

被引：3

作者：

Almaghbash, Zeyad Abdo Ahmed Rashed ^{[1
,3
]}

Arbouche, Omar ^{[2
,3
]}

机构：

[1] Univ Saida Dr Moulay Tahar, Lab Technol Commun, Saida 20000, Algeria

[2] Djillali Liabes Univ Sidi Bel Abbes, Lab Physicochem Adv Mat, Sidi Bel Abbes 22000, Algeria

[3] Univ Saida Dr Moulay Tahar, Dept Elect, Fac Technol, Saida 20000, Algeria

来源：

PHYSICA B-CONDENSED MATTER | 2021年 / 618卷

关键词：

Hydrostatic pressure; DFT; DFPT; Piezoelectric constants; Dielectric; SPONTANEOUS POLARIZATION; PHASE-TRANSFORMATION; ELECTRONIC-STRUCTURE; ELASTIC-CONSTANTS; AB-INITIO; IMPLEMENTATION; STATE; ZNTE; ZNO;

D O I：

10.1016/j.physb.2021.413152

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this paper, we present a theoretical study of the elastic, piezoelectric and dielectric properties of BeO in both wurtzite (WZ) and zinc blende (ZB) structures under hydrostatic pressure via DFT combined with DFPT. The results of our calculations in both structures showed that crystal cell parameters and crystal cell volume decreased with the increase in the applied pressure. On the contrary, the elastic constants increased and all structures became stiffer. Regarding the piezoelectric properties, the results indicated an improvement in the piezoelectric constants e33, and e14 for the wurtzite and zinc blende structures respectively. The piezoelectric constants e33 and d33 of wurtzite BeO reached 1.69C/m2 and 4.4 pC/N at a pressure of 91 GPa, to be being an indirect competitor to ZnO crystals. Finally, improving the properties under high pressure offers the potential for the optimization of device applications.

引用

页数：10

共 51 条

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