Implication of Mechanical Properties of Li-S Binary Compounds Obtained from the First-Principles Study

Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH₆

Cage Structure and Near Room-Temperature Superconductivity in TbH_n (n = 1−12)

Predicted Superconductivity in the Electride Li₅vC

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two- Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Unveiling the Local Structure and Luminescence Mechanism of Er³⁺- Doped LiYF₄: A Promising Near-Infrared Laser Crystal

First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide

Pd₄O₃ Subsurface Oxide on Pd(111) Formed during Oxygen Adsorption-Induced Surface Reconstruction and Its Activity toward Formate Oxidation Reactions

Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

The ground state structures and spectra of Ag₂₀ clusters and the adsorption to carbon monoxide