5 papers
High-Throughput Discovery of Semimetallic Borophenes with Diverse Dirac States Via Transferable Tight-Binding Approach
Yuke Song, Shifang Li, Tao Ouyang +3
Borophene has attracted extensive interest due to its structural flexibility and emergent topological electronic states. However, semimetallic borophenes hosting robust Dirac state…
The ground state of CuInPS thin films: A study of the deep potential method
Shengxian Li, Jiaren Yuan, Tao Ouyang +2
The two-dimensional ferroelectric (FE) material CuInPS (CIPS) has garnered considerable interest due to its out-of-plane ferroelectricity at room temperature. However, a no…
Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials
Zhunyun Tang, Xiaoxia Wang, Jin Li +4
The pursuit of materials combining light constituent elements with ultralow lattice thermal conductivity () is crucial to advancing technologies like thermoelectric…
First-principles predictions of the diversity in atomic structures and electronic properties of the reconstructed Si(111)-7x7 surface
Yuke Song, ShiFang Li, PeiZe Lin +4
The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs o…
Combining intrinsic and sliding-induced polarizations for multistates in two dimensional ferroelectrics
Chuhan Tang, Zhiqiang Tian, Tao Ouyang +2
Going beyond the bistability paradigm of the charge polarizations in ferroelectrics is highly desired for ferroelectric (FE) memory devices toward ultra-high-density information st…