7 papers
LLM-driven discovery for carbon allotropes with bond-network entropy
Yuzhou Hao, Yujie Liu, Xuejie Li +4
The discovery of novel carbon allotropes with tailored thermal and mechanical properties is critical for advanced thermal management. However, exploring the vast configurational sp…
Role of octahedral tilting induced acoustic softening on limiting thermal transport in SrSnO3
Yuzhou Hao, Turab Lookman, Xiangdong Ding +2
Octahedral tilting is a fundamental structural distortion in perovskites, governing key phenomena such as lattice stabilizing, soft phonon dynamics, group-theoretical analysis, pha…
Metavalent Bonding-Induced Phonon Hardening and Giant Anharmonicity in BeO
Xuejie Li, Yuzhou Hao, Yujie Liu +6
The search for materials with intrinsically low thermal conductivity () is critical for energy applications, yet conventional descriptors often fail to capture the complex in…
Ambient-pressure superconductivity above 22 K in hole-doped YB2
Xuejie Li, Wenbo zhao, Yuzhou Hao +3
Recent studies of hydrogen-dominant (superhydride) materials, such as LaH10 have led to putative discoveries of near-room temperature superconductivity at high pressures, with a su…
Same-group element replacement enhances superconductivity in clathrate-like YH4
Xuejie Li, Yuzhou Hao, Yujie Liu +5
H3S, LaH10, and hydrogen-based compounds have garnered significant interest due to their high-temperature superconducting properties. However, the requirement for extremely high pr…
Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
Yuzhou Hao, Junwei Che, Xiaoying Wang +5
Mixed anion halide-chalcogenide materials have attracted considerable attention due to their exceptional optoelectronic properties, making them promising candidates for various app…