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High-pressure and high-temperature modulation of one-dimensional infinite chain in SeO2.
- Source :
-
Applied Physics Letters . 4/1/2024, Vol. 124 Issue 14, p1-7. 7p. - Publication Year :
- 2024
-
Abstract
- The structural evolution of lone-pair compounds under high-pressure and high-temperature conditions has been a subject of fundamental interest in revealing modulated polymorphs. As one of the archetypal lone-pair compounds, selenium dioxide (SeO2) has attracted much attention due to the pressure modulation of its one-dimensional infinite W-shaped chain arrangement. Here, through swarm intelligence algorithm in conjunction with the first-principles simulation, we propose the existence of an orthorhombic Pnma-SeO2 structure, characterized by V-shaped chains interconnected via vertex-sharing SeO3 pyramids. These V-shaped chains demonstrate reduced compressibility along their chain direction compared to the W-shaped chains. Calculations indicate that Pnma-SeO2 is a semiconductor with a large indirect bandgap of 2.39 eV. Remarkably, we synthesized the predicted Pnma-SeO2 in a laser-heated diamond anvil cell at a pressure of 48.5 or 87 GPa as identified by in situ synchrotron x-ray diffraction data. Our findings lead to a significant extension of the phase diagram and transition path of SeO2 and provide key insights into understanding the pressure modulation in lone-pair compounds. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00036951
- Volume :
- 124
- Issue :
- 14
- Database :
- Academic Search Index
- Journal :
- Applied Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 176472897
- Full Text :
- https://doi.org/10.1063/5.0196686