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.
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1 April 2024
Research Article|
April 01 2024
High-pressure and high-temperature modulation of one-dimensional infinite chain in SeO2 Available to Purchase
Wencheng Lu
;
Wencheng Lu
(Conceptualization, Formal analysis, Investigation, Methodology, Visualization, Writing – original draft)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Siyu Liu;
Siyu Liu
(Conceptualization, Visualization, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Jinqun Cai
;
Jinqun Cai
(Formal analysis, Software, Visualization)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Ping Ning;
Ping Ning
(Formal analysis, Software)
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
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Chuanheng Ma
;
Chuanheng Ma
(Methodology, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Guangtao Liu
;
Guangtao Liu
(Formal analysis, Methodology)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Hongbo Wang
;
Hongbo Wang
(Formal analysis, Methodology)
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
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Qing Guo
;
Qing Guo
a)
(Formal analysis, Methodology, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Mi Zhou
;
Mi Zhou
a)
(Conceptualization, Funding acquisition, Project administration, Software, Supervision, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Yanchao Wang
;
Yanchao Wang
(Conceptualization, Funding acquisition, Supervision, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
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Yanming Ma
Yanming Ma
a)
(Conceptualization, Software, Supervision, Writing – review & editing)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
3
International Center of Future Science, Jilin University
, Changchun 130012, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
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Wencheng Lu
1
Siyu Liu
1
Jinqun Cai
1
Ping Ning
2
Chuanheng Ma
1
Guangtao Liu
1
Hongbo Wang
2
Qing Guo
1,2,a)
Mi Zhou
1,a)
Yanchao Wang
1
Yanming Ma
1,2,3,a)
1
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University
, Changchun 130012, China
2
State Key Laboratory of Superhard Materials, College of Physics, Jilin University
, Changchun 130012, China
3
International Center of Future Science, Jilin University
, Changchun 130012, China
a)Authors to whom correspondence should be addressed: [email protected]; [email protected]; and [email protected]
Appl. Phys. Lett. 124, 142105 (2024)
Article history
Received:
January 09 2024
Accepted:
March 21 2024
Citation
Wencheng Lu, Siyu Liu, Jinqun Cai, Ping Ning, Chuanheng Ma, Guangtao Liu, Hongbo Wang, Qing Guo, Mi Zhou, Yanchao Wang, Yanming Ma; High-pressure and high-temperature modulation of one-dimensional infinite chain in SeO2. Appl. Phys. Lett. 1 April 2024; 124 (14): 142105. https://doi.org/10.1063/5.0196686
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