Ternary ScC2H₈ Superconductor at Moderate Pressure

First-Principles Study of a Zirconium-Terminated Diamond (100) Surface with Promising Negative Electron Affinity and Surface Stability

First-Principles Studies on the Structure and B-O Coordination of B₂O₃ Glass at High Pressure

Coordination environment-induced ionic-electronic transport transition in LiVO₃

Piezoelectric response and ferromagnetic order in 2D Janus FeGeN₃

Wencheng Lu, Siyu Liu, Jinqun Cai, Ping Ning, Chuanheng Ma, Guangtao Liu, Hongbo Wang, Qing Guo, Mi Zhou, Yanchao Wang, Yanming Ma

Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling

The stability, elasticity and hardness of Ru₂B and RuB: A first-principles study

First-principles study of structural phase transition and electronic properties of CaO₃ under high pressure

Nitrogen-terminated diamond (111) surface for nitrogen-vacancy based quantum sensors