First-principles study of 6-Amino crystal under high pressure

Chao Zhang, Limin Chen, Jianbing Luo, Chunsheng Liu, Qiyun Xie, Chao Wei and Zhicheng Gong
Additional contact information
Chao Zhang: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Limin Chen: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Jianbing Luo: ��The 14th Research Institute of China Electronics, Technology Group Corporation, Nanjing, P. R. China
Chunsheng Liu: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Qiyun Xie: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Chao Wei: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Zhicheng Gong: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China

International Journal of Modern Physics C (IJMPC), 2023, vol. 34, issue 06, 1-11

Abstract: In this paper, density functional theory (DFT) is used to study the structure, electron and absorption properties of 6-Amino crystal in the pressure range of 0–300GPa. The variations of the lattice constants, bond lengths and bond angles show that they undergo complex transformations under different pressures. More narrowly, the covalent bonds of the benzene ring and the uracil ring in the planar intramolecular structure are broken, and then the new covalent bonds between the adjacent intermolecular structure are reshaped at about 80, 100 and 160GPa. The analysis results of band gap and DOS of 6-Amino indicate that the electronic properties of 6-Amino repeatedly transform from the semiconductor system into the metal phase at 80, 180 and 260GPa. The absorption spectra show two important structural changes at 100 and 180GPa, and present the high optical activity with the change of pressure.

Keywords: Electronic structure; high pressure; repeated structural transformations; optical activity; DFT (search for similar items in EconPapers)
Date: 2023
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183123500778
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:34:y:2023:i:06:n:s0129183123500778

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183123500778

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().