Recent measurements have set a new record for the superconducting transition temperature ( ) at which a material losses electrical resistivity and exhibits ideal diamagnetism. Theory-oriented experiments show that the compressed hydride of Group VI (hydrogen sulfide, HS) exhibits a superconducting state at 203 K. Moreover, a Group V hydride (phosphorus hydride, PH) has also been studied and its reached a maximum of 103 K. The experimental realisation of the superconductivity in HS and PH inspired us to search for other hydride superconductors. Herein, we report theoretical studies of the electronic, vibrational, and superconducting properties of hydrogenated chlorine (HCl, representative of the Group VII hydride). First-principles calculations performed for HCl in the pressure range 150-250 GPa show that the investigated phase has a large electron-phonon coupling parameter and the resulting application of the Migdal-Eliashberg formalism yields a remarkably high superconducting temperature of 198 K at 150 GPa.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.5031202 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Electronic states of the N2+ ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients.
J Chem Phys
December 2024
Department of Physics, University of Central Florida, Orlando, Florida 32816, USA.
This study presents Born-Oppenheimer energies and transition dipole moments of the 36 lowest electronic states of the N2+ ion as a function of internuclear distance in the interval between 1.5 and 10 bohrs obtained in first-principles calculations. The electronic states are of the total electronic spin S = 1/2, 3/2, and 5/2, dissociating toward to the lowest four N(4S0) + N+(3P), N(2P0) + N+(3P), N(2D0) + N+(3P), and N(4S0) + N+(1D) dissociation limits.
View Article and Find Full Text PDFAnalytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation.
J Chem Phys
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Vibro-polaritons are hybrid light-matter states that arise from the strong coupling between the molecular vibrational transitions and the photons in an optical cavity. Developing theoretical and computational methods to describe and predict the unique properties of vibro-polaritons is of great significance for guiding the design of new materials and experiments. Here, we present the ab initio cavity Born-Oppenheimer density functional theory (CBO-DFT) and formulate the analytic energy gradient and Hessian as well as the nuclear and photonic derivatives of dipole and polarizability within the framework of CBO-DFT to efficiently calculate the harmonic vibrational frequencies, infrared absorption, and Raman scattering spectra of vibro-polaritons as well as to explore the critical points on the cavity potential energy surface.
View Article and Find Full Text PDFHydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.
J Phys Chem A
January 2025
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method.
View Article and Find Full Text PDFNew insights in the low-temperature-dependent formation of amorphous titania-coated magnetic polydopamine nanocomposites for the adsorption of methylene blue.
Sci Rep
January 2025
Key Laboratory for Information System of Mountainous Area and Protection of Ecological Environment of Guizhou Province, Guizhou Normal University, Guian, 550025, China.
Removal of accumulated dyes from the environment water bodies is essential to prevent further harm to humans. The development and design of new alternative nanoadsorbents that can conveniently, quickly, and efficiently improve the adsorption and removal efficiency of dyes from wastewater remains a huge challenge. An amorphous TiO with a magnetic core-shell-shell structure (FeO@PDA@a-TiO, denoted as FPaT) was constructed through a series of steps.
View Article and Find Full Text PDFParallel layered scheme-based integrated orbit-attitude-vibration coupled dynamics and control for large-scale spacecraft.
ISA Trans
December 2024
National Key Laboratory of Aerospace Flight Dynamics, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Research & Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China. Electronic address:
This paper investigates an integrated model-control scheme for large-scale spacecraft, focusing on orbit-attitude-vibration dynamics subject to strong time-varying coupling characteristics. The proposed scheme aims to achieve cooperative modeling and control for orbit maintenance, attitude stabilization and vibration suppression simultaneously. An integrated dynamic model is established using the Absolute Nodal Coordinate Formulation and Lagrangian mechanics, where time-varying coupling terms are preserved to enhance model integrity, contrasting with the reduction and decoupling methods commonly adopted in existing literature.
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!