Non-hydrostatic pressure-dependent structural and transport properties of BiCuSeO and BiCuSO single crystals. (23rd December 2020)

• Record Type: Journal Article
• Authors: Lv, Yang-Yang; Zhou, Yonghui; Xu, Lu; Luo, Yecheng; Zhang, Yan-Yan; Cao, Lin; Zhou, Jian; Chen, Y B; Yao, Shu-Hua; Zhang, Shan-Tao; Yang, Zhaorong; Chen, Yan-Feng
• Is Part Of: Journal of physics. Volume 33:Number 10(2021)
• Publication Date: 2020-12-23
• Subjects: non-hydrostatic effect -- high throughput first-principles calculations -- Raman spectra -- transport properties -- BiCuXO single crystals; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/abd11a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: High-pressure experiments usually expect a hydrostatic condition, in which the physical properties of materials can be easily understood by theoretical simulations. Unfortunately, non-hydrostatic effect is inevitable in experiments due to the solidification of the pressure transmitting media under high pressure. Resultantly, non-hydrostaticity affects the accuracy of the experimental data and sometimes even leads to false phenomena. Since the non-hydrostatic effect is extrinsic, it is quite hard to analyze quantitatively. Here, we have conducted high pressure experiments on the layered BiCu X O ( X = S and Se) single crystals and quantitatively analyzed their pronounced non-hydrostatic effect by high throughput first-principles calculations and experimental Raman spectra. Our experiments find that the BiCu X O single crystals sustain the tetragonal structure up to 55 GPa (maximum pressure in our experiment). However, their pressure-dependent Raman shift and electric resistance show anomalous behaviors. Through optimization of thousands of crystal structures in the high throughput first-principles calculations, we have obtained the evolution of the lattice constants under external pressures, which clearly substantiates the non-hydrostatical pressure exerted in BiCu X O crystals. Our work indicates that the high throughput first-principles calculations could be a handy method to investigate the non-hydrostatic effect on the structural and electronic properties of materials in high pressure experiments.