77 citations · 158 across the 11 of their papers we have counts for
10 papers · 1 filter
Predicting energy and structural response to force correction in molecular dynamics
Peng Kang, Da Wan, Shulin Bai +7
We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and th…
The energetics of force errors in machine-learned molecular dynamics
Peng Kang, Da Wan, Shulin Bai +5
The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distr…
IDMate: Finite-temperature error bounds for window-resolved self-consistent-field screening
Peng Kang, Da Wan, Shulin Bai +5
We formulate a finite-temperature residual test in IDMate that bounds window-resolved electronic errors without a spectral-gap assumption. For a fixed Hamiltonian and exact electro…
Exact branch-transfer criterion for common-mode Thomson heat cancellation in thermoelectric couples
Peng Kang, Da Wan, Shulin Bai +7
Thermoelectric p- and n-type legs are commonly paired by matching their Seebeck magnitudes, although a cooler responds to heat transported through its complete electrical and therm…
Broadband phonon-velocity suppression and a finite anisotropic crossover in twisted bilayer SnSe
Peng Kang, Wei Yin, Da Wan +9
Moiré superlattices reshape lattice dynamics without altering chemical composition, yet how crystal anisotropy modifies this control remains unclear. We combine density-functional-…
Anomalous transverse optic phonons in SnTe and PbTe -- revisited
Zehua Li, Shasha Li, John-Paul Castellan +5
We present a study of the soft transverse optic phonon mode in SnTe in comparison to the corresponding mode in PbTe using inelastic neutron scattering and ab-initio lattice dynamic…
Direct observation of multiple conduction-band minima in high-performance thermoelectric SnSe
Mario Okawa, Yuka Akabane, Mizuki Maeda +14
We report time- and angle-resolved photoemission spectroscopy on SnSe which currently attracts great interest due to its extremely high thermoelectric performance. Laser-assisted p…
Thermal diffusivity and its lower bound in orthorhombic SnSe
Valentina Martelli, Fabio Abud, Julio Larrea Jiménez +3
The orthorhombic monochalcogenide SnSe has attracted much attention in recent years as a promising high-temperature thermoelectric material. We present a study of its thermal condu…
Understanding Phonon Scattering by Nano-Precipitates in Potassium-Doped Lead Chalcogenides
Zhao Wang, Xiaolong Yang, Dan Feng +8
We present a comprehensive experimental and theoretical study of phonon scattering by nanoprecipitates in potassium-doped PbTe, PbSe and PbS. We highlight the role of the precipita…
The role of ionized impurity scattering on the thermoelectric performances of rock salt AgPbmSnSe2+m
Lin Pan, Sunanda Mitra, Li-Dong Zhao +4
We report on the successful synthesis and on the properties of polycrystalline AgPbmSnSe2+m (m = ++++, 100, 50, 25) samples with a rock salt structure. Between 160 K and 400 K, the…