537 citations · 783 across the 7 of their papers we have counts for
7 papers
Unravelling Ultralow Thermal Conductivity in Double Perovskite Cs2AgBiBr6: Dominant Wave-like Phonon Tunnelling, Strong Quartic Anharmonicity and Lattice Instability
Jiongzhi Zheng, Changpeng Lin, Chongjia Lin +3
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles.…
Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset
Amirreza Hashemi, Ruiqiang Guo, Keivan Esfarjani +1
Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to i…
Mie Scattering of Phonons by Point Defects in IV-VI Semiconductors PbTe and GeTe
Ruiqiang Guo, Sangyeop Lee
Point defects in solids such as vacancy and dopants often cause large thermal resistance. Because the lattice site occupied by a point defect has a much smaller size than phonon wa…
Machine-learning based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies
Hasan Babaei, Ruiqiang Guo, Amirreza Hashemi +1
We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon…
Thermal resistance by transition between collective and non-collective phonon flows in graphitic materials
Sangyeop Lee, Xun Li, Ruitiang Guo
Phonons in graphitic materials exhibit strong normal scattering (N-scattering) compared to umklapp scattering (U-scattering). The strong N-scattering cause collective phonon flow,…
Thermal conductivity of graphene mediated by strain and size
Youdi Kuang, Lucas Lindsay, Sanqiang Shi +3
Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we c…
First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
Ruiqiang Guo, Xinjiang Wang, Youdi Kuang +1
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transpor…