We report a density-functional theory study of the structural and electronic properties of CdVO under high-pressure conditions. The calculations have been performed by using first-principles calculations with the CRYSTAL program. The occurrence of two structural phase transitions, at 0.3 and 10.9 GPa, is proposed. The crystal structure of the different high-pressure phases is reported. Interestingly a cubic pyrochlore-type structure is predicted to stabilize under compression. The two phase transitions involve substantial changes in the coordination polyhedra of Cd and V. We have also determined the compressibility and room-temperature equation of state of the three polymorphs of CdVO. According to our systematic electronic band-structure calculations, under ambient conditions CdVO is an indirect wide band-gap material with a band-gap energy of 4.39 eV. In addition, the pressure dependence of the band gap has been determined. In particular, we have found that after the second phase transition the band gap decreases abruptly to a value of 2.56 eV.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9109682 | PMC |
| http://dx.doi.org/10.1039/d2ra01717b | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
TiSquantum dots composite carbon nanotubes aerogel with electromagnetic interference shielding effect.
Nanotechnology
January 2025
Institute of Nonlinear Optics, College of Science, JiuJiang University, Jiangxi 334000, People's Republic of China.
Titanium disulfide quantum dots (TiSQDs) has garnered significant research interest due to its distinctive electronic and optical properties. However, the effectiveness of TiSQDs in electromagnetic interference (EMI) shielding is influenced by various factors, including their size, morphology, monodispersity, tunable bandgap, Stokes shift and interfacial effects. In this study, we propose a systematic approach for the synthesis of TiSQDs with small size (3.
View Article and Find Full Text PDFDramatic switchable polarities in conduction type and self-driven photocurrent of BiI via pressure engineering.
Natl Sci Rev
January 2025
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.
The intentional manipulation of carrier characteristics serves as a fundamental principle underlying various energy-related and optoelectronic semiconductor technologies. However, achieving switchable and reversible control of the polarity within a single material to design optimized devices remains a significant challenge. Herein, we successfully achieved dramatic reversible p-n switching during the semiconductor‒semiconductor phase transition in BiI via pressure, accompanied by a substantial improvement in their photoelectric properties.
View Article and Find Full Text PDFViewpoint on 'Oscillating paramagnetic Meissner effect and Berezinskii-Kosterlitz-Thouless transition in underdoped BiSrCaCuO'.
Natl Sci Rev
January 2025
Department of Physics, KTH Royal Institute of Technology, Sweden.
The experimental team achieves impressive progress in detecting the signature of the local magnetic response of a system close to a phase transition.
View Article and Find Full Text PDFCancer immunotherapy using engineered cytotoxic effector cells has demonstrated significant potential. The limited spatial complexity of existing models, however, poses a challenge to mechanistic studies attempting to approve existing approaches of effector cell-mediated cytotoxicity within a three-dimensional, solid tumor-like environment. To gain additional experimental control, we developed an approach for constructing three-dimensional (3D) culture models using smart polymers that form temperature responsive hydrogels.
View Article and Find Full Text PDFModulating Solid-Solution Solubility to Enhance Thermoelectric Performance and Maintain Structural Stability in Phase-Transition Silver Chalcogenides.
Small
January 2025
Department of Materials Science and Engineering, National Yang-Ming Chiao Tung University, Hsinchu, 30010, Taiwan.
Silver chalcogenides exhibit exceptional transport properties but face structural instability at high temperatures, limiting their practical applications. Using AgTe as a model, it is confirm that silver whisker growth above the phase transition renders AgTe unsuitable for thermoelectric applications. Here, the whisker growth mechanism is investigated and propose an inhibition strategy, overcoming a major obstacle in using silver chalcogenides.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!