77 citations · 158 across the 11 of their papers we have counts for
12 papers
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…
Observation of Unpinned Two-Dimensional Dirac States in Antimony Single Layers with Phosphorene Structure
Qiangsheng Lu, Matthew Snyder, Kyle Y. Chen +10
The discovery of graphene has stimulated enormous interest in two-dimensional (2D) electron gas with linear band structure. 2D Dirac materials possess many intriguing physical prop…
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…
Electronic phase diagram of NdFe1-xRhxAsO
David Berardan, Lidong Zhao, Loreynne Pinsard-Gaudart +1
We report on the electrical resistivity, thermoelectric power and electronic phase diagram of rhodium-doped NdFeAsO. Rhodium doping suppresses the structural phase transition and s…