6 papers · 1 filter
Understanding Polaronic Transport in Anatase TiO2 Films by Combining Precise Synthesis and First-Principles Many-Body Theory
F. Liu, Z. Yang, Y. Luo +8
In complex oxides, charge carriers often couple strongly with lattice vibrations to form polarons-entangled electron-phonon quasiparticles whose transport properties remain difficu…
Tensor Learning and Compression of N-phonon Interactions
Yao Luo, Dhruv Mangtani, Shiyu Peng +3
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants…
Magnon-phonon interactions from first principles
Khoa B. Le, Ali Esquembre-Kucukalic, Hsiao-Yi Chen +6
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrat…
First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene
Shiyuan Gao, Jin-Jian Zhou, Yao Luo +1
Twisted bilayer graphene (tBLG) has emerged as an exciting platform for novel condensed matter physics. However, electron-phonon (-ph) interactions in tBLG and their effects on…
Data-driven compression of electron-phonon interactions
Yao Luo, Dhruv Desai, Benjamin K. Chang +2
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. Howeve…
Correlations in the chain melting of host-guest Calcium
Jiahao Dong, Yao Luo, Yong Wang +1
In this paper, we study chain melting state in the commensurate host-guest structure of calcium. We trained a NN (neural network) force field with DeepMD-kit, and by implementing c…