Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSi_n(n=3–13) clusters

First-principles investigation of mechanical properties, elastic anisotropy, and ultralow lattice thermal conductivities of ductile Mg–Bi alloys

Tantalum Diboride: The Superhard and Metallic Boride

Crystal structure and electronic properties of BrF under high-pressure

Tunable electronic properties of diamond (100) surface via boron-nitrogen co-termination: A first-principles study

Ordered and Disordered Two-Dimensional Tellurium-Selenium Binary Compounds from Swarm Intelligence and First Principles

Phase Transitions and Electric Properties of PbBr₂ under High Pressure: A First-Principles Study

Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN₆ and ScN₇ under modest pressure

Predicted superconductivity and superionic state in the electride Li₅N under high pressure

Prediction of new stable phases of FePd₂ crystal alloy