Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

First-Principles Study of the Electronic Structure of LLM-105 Crystal and (101) Plane Under High Pressure

Version 1 : Received: 5 April 2022 / Approved: 7 April 2022 / Online: 7 April 2022 (14:27:56 CEST)

How to cite: He, G.; Zhu, W.K.; Qiao, Z.Q.; Chen, Z.G.; Wen, J. First-Principles Study of the Electronic Structure of LLM-105 Crystal and (101) Plane Under High Pressure. Preprints 2022, 2022040064 (doi: 10.20944/preprints202204.0064.v1). He, G.; Zhu, W.K.; Qiao, Z.Q.; Chen, Z.G.; Wen, J. First-Principles Study of the Electronic Structure of LLM-105 Crystal and (101) Plane Under High Pressure. Preprints 2022, 2022040064 (doi: 10.20944/preprints202204.0064.v1).

Abstract

The electronic structural evolution of LLM-105 crystal and the (101) plane of LLM-105 crystal under different pressures is investigated by the density functional theory (DFT) calculations and the surface properties of seven low-Miller-index planes of LLM-105 crystal were investigated in this study. The result demonstrates that the surface energy of (101) plane of LLM-105 is much smaller when compared with other low-Miller-index planes of LLM-105.In order to further investigate the stability of crystal structure and (101) plane of LLM-105 under different pressures, a series of pressures ranged from 0 GPa to 55 GPa were applied during the DFT calculation, and the result shows that the electronic structures of LLM-105 crystal and the (101) plane changed with the increase of external pressure and the evolution process of (101) plane is different from that of LLM-105 crystal structure.

Keywords

low-Miller-index; High pressure; (101) plane; DFT calculation; LLM-105

Subject

MATERIALS SCIENCE, General Materials Science

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