Structural exploration and properties of (BN)₆ cluster via ab initio in combination with particle swarm optimization method

High-pressure new phase of AgN₃

Prediction of scandium tetraboride from first-principles calculations: crystal structures, phase stability, mechanical properties, and hardness

A Novel Two-dimensional SiO Sheet with High-stability, Strain Tunable Electronic Structure and Excellent Mechanical Properties

Theoretical study of novel B-C-O compounds with non-diamond isoelectronic

Structure prediction, electronic, and mechanical properties of alkali metal MB₁₂ (

First principles calculations on the novel high pressure phase of HfC

Prediction of Superhard BN₂ with High Energy Density

Novel Superconducting Electrides in Ca–S System under High Pressures

New Members of High-Energy-Density Compounds: YN₅ and YN₈