Yi Xia

activity

20232026

collaborators

3 papers

cond-mat.mtrl-sci2026

Machine Learning Local Potentials for Accelerated Electron-Phonon Interactions Calculations within the Projector Augmented-Wave Framework

Yi Xia

Electron-phonon interactions govern carrier dynamics, transport, and many optical and quantum phenomena in solids, but finite-displacement calculations within the projector augment…

cond-mat.mtrl-sci2024

Machine Learning a Universal Harmonic Interatomic Potential for Predicting Phonons in Crystalline Solids

Huiju Lee, Yi Xia

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivit…

cond-mat.mtrl-sci2023

Phase Stability of Lead Phosphate Apatite Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ O, Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ (OH) $_{2}$ , and Pb $_{8}$ Cu $_{2}$ (PO $_{4}$ ) $_{6}$

Jiahong Shen, Dale Gaines, Shima Shahabfar +8

Recently, Cu-substituted lead apatite LK-99 was reported to have room-temperature ambient-pressure superconductivity. Here we utilize density functional theory (DFT) total energy a…

Machine Learning Local Potentials for Accelerated Electron-Phonon Interactions Calculations within the Projector Augmented-Wave Framework

Machine Learning a Universal Harmonic Interatomic Potential for Predicting Phonons in Crystalline Solids

Phase Stability of Lead Phosphate Apatite Pb10−x​Cux​(PO4​)6​O, Pb10−x​Cux​(PO4​)6​(OH)2​, and Pb8​Cu2​(PO4​)6​

Phase Stability of Lead Phosphate Apatite Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ O, Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ (OH) $_{2}$ , and Pb $_{8}$ Cu $_{2}$ (PO $_{4}$ ) $_{6}$