We have studied the vibrational properties of the filled tetrahedral semiconductor LiMgAs and its binary analog AlAs by using the plane-wave pseudopotential method within density functional theory. The calculated lattice constants for the studied compounds are in good agreement with previous theoretical and experimental results. The phonon dispersion curves and phonon density of states are calculated by using density functional perturbation theory. The sound speeds in different directions are quantitatively similar in LiMgAs and AlAs. The assignment of the zone center modes to the relative motion of the atoms shows that the lower optic modes are due to the Mg-As pair vibrations, while for the upper ones the Li-Mg pair dominates, which is attributed to the smaller Mg atom mass. The longitudinal interatomic force constant of Mg-As is about 66% higher than that of Li-As, showing the relatively high covalency of the former bond.
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http://dx.doi.org/10.1088/0953-8984/21/30/305402 | DOI Listing |
J Am Chem Soc
January 2025
School of Rare Earths, University of Science and Technology of China, Hefei 230026, China.
Achieving ultrahigh permeance and superoleophobicity is crucial for membrane application. Here, we demonstrated that a poly(ionic liquid)/PES hydrogel membrane can achieve dual goals. The high polarity of the ionic liquids induces the water molecules on the membrane surface to be arranged more ordered, as verified by molecular dynamics (MD) simulation and advanced femtosecond sum frequency generation (SFG) vibrational spectroscopy.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Computational Sciences, School of Basic Sciences, Central University of Punjab, Bathinda 151401, India.
The effect of confinement on the tetrahedral ordering of liquid water plays a vital role in controlling their microscopic structure and dynamics as well as their spectroscopic properties. In this article, we have performed the classical molecular dynamics simulations of four different CTAB/water/chloroform reverse micelles with varied water content to study how the tetrahedral ordering of nanoscale water inside reverse micellar confinement influences the microscopic dynamics and the structural relaxation of water···water hydrogen bonds and its impact on the low-frequency intermolecular vibrational bands. We have noticed from the results obtained from simulated trajectories the lowering trends of tetrahedral ordering of water pools in reverse micellar confinements as we move from bulk to confined and strictly confined environments.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
School of Physics and Electronics, Hunan University, Changsha 410082, China.
Two-dimensional (2D) Janus structures with the breaking of out-of-plane mirror symmetry can induce many interesting physical phenomena, and have attracted widespread attention. Herein, we propose a MoPS monolayer with mirror asymmetry, identified by first-principles structural search calculations, which demonstrates high thermodynamic and dynamic stability. Our findings reveal that Mo 4d-orbitals dominate the metallicity, significantly enhancing the density of states near the Fermi level due to Van Hove singularities (VHSs), leading to the existence of phonon-mediated superconductivity.
View Article and Find Full Text PDFNature
January 2025
Department of Physics, Durham University, Durham, United Kingdom.
Realizing quantum control and entanglement of particles is crucial for advancing both quantum technologies and fundamental science. Substantial developments in this domain have been achieved in a variety of systems. In this context, ultracold polar molecules offer new and unique opportunities because of their more complex internal structure associated with vibration and rotation, coupled with the existence of long-range interactions.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Mechanical Engineering, Faculty of Engineering, Urmia University, Urmia, Iran.
This study investigates the nonlinear dynamics of a system with frequency-dependent stiffness using a MEMS-based capacitive inertial sensor as a case study. The sensor is positioned directly on a rotating component of a machine and consists of a microbeam clamped at both ends by fixed supports with a fixed central proof mass. The nonlinear behavior is determined by electrostatic forces, axial and bending motion coupling, and frequency-dependent stiffness.
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