Đăng nhập
 
Tìm kiếm nâng cao
 
Tên bài báo
Tác giả
Năm xuất bản
Tóm tắt
Lĩnh vực
Phân loại
Số tạp chí
 

Bản tin định kỳ
Báo cáo thường niên
Tạp chí khoa học ĐHCT
Tạp chí tiếng anh ĐHCT
Tạp chí trong nước
Tạp chí quốc tế
Kỷ yếu HN trong nước
Kỷ yếu HN quốc tế
Book chapter
Bài báo - Tạp chí
108 (2023) Trang: 205150
Tạp chí: PHYSICAL REVIEW B

The understanding of pressure-dependent fundamental properties of materials is very essential, not only for basic scientific knowledge but also for advanced technological applications. Experimental observations have fully revealed the hexagonal-to-rocksalt phase transition in the GaSe system under high pressure. In this article we systematically investigate the pressure-induced structural phase transition and related phonon, electronic, and optical properties of hexagonal ε-GaSe through a complete first-principles theoretical framework developed by the density-functional-theory calculations. The study focuses on geometric optimization, electronic band structures, electron localization functions, phonon spectra, dielectric properties, and optical spectra of the GaSe system under hydrostatic pressure. This work also includes an analysis of the phase transformation mechanism using the solid-state nudged elastic band method. Our research sheds light on the physics of structural phase transitions in layered materials and offers potential for the development of pressure-manipulated electronics and optoelectronics.

 


Vietnamese | English






 
 
Vui lòng chờ...