Anharmonic strong-coupling effects at the origin of the charge density wave in CsV3Sb5
The formation of charge density waves is a long-standing open problem, particularly in
dimensions higher than one. Various observations in the vanadium antimonides discovered …
dimensions higher than one. Various observations in the vanadium antimonides discovered …
A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance
Exploration of novel nonlinear optical (NLO) chalcogenides with high laser‐induced
damage thresholds (LIDT) is critical for mid‐infrared (mid‐IR) solid‐state laser applications …
damage thresholds (LIDT) is critical for mid‐infrared (mid‐IR) solid‐state laser applications …
Symmetry-adapted modeling for molecules and crystals
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By
using the completeness of multipoles to express spatial and time-reversal parity-specific …
using the completeness of multipoles to express spatial and time-reversal parity-specific …
Hidden phonon highways promote photoinduced interlayer energy transfer in twisted transition metal dichalcogenide heterostructures
Vertically stacked van der Waals (vdW) heterostructures exhibit unique electronic, optical,
and thermal properties that can be manipulated by twist-angle engineering. However, the …
and thermal properties that can be manipulated by twist-angle engineering. However, the …
Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Ferroelectrics are a class of polar and switchable functional materials with diverse
applications, from microelectronics to energy conversion. Computational searches for new …
applications, from microelectronics to energy conversion. Computational searches for new …
Developments and further applications of ephemeral data derived potentials
Machine-learned interatomic potentials are fast becoming an indispensable tool in
computational materials science. One approach is the ephemeral data-derived potential …
computational materials science. One approach is the ephemeral data-derived potential …
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms
(“rattlers”), usually leading to a reduction in thermal conductivity that can be exploited for …
(“rattlers”), usually leading to a reduction in thermal conductivity that can be exploited for …
Structural routes to stabilize superconducting at ambient pressure
The bilayer perovskite La 3 Ni 2 O 7 has recently been found to enter a superconducting
state under hydrostatic pressure at temperatures as high as 80 K. The onset of …
state under hydrostatic pressure at temperatures as high as 80 K. The onset of …
Engineering two-dimensional nodal semimetals in functionalized biphenylene by fluorine adatoms
We propose a band engineering scheme on the biphenylene network, a newly synthesized
carbon allotrope. We illustrate that the electronic structure of the biphenylene network can …
carbon allotrope. We illustrate that the electronic structure of the biphenylene network can …
[HTML][HTML] Empirical interatomic potentials for ZrO2 and YSZ polymorphs: Application to a tetragonal ZrO2 grain boundary
S Fujii, K Shimazaki, A Kuwabara - Acta Materialia, 2024 - Elsevier
Yttria stabilized zirconia (YSZ) ceramics have been used for various engineering
applications including structural ceramics, biomedical materials, and thermal barrier …
applications including structural ceramics, biomedical materials, and thermal barrier …