Yuxiang Ni

Pu-Doping-Induced Weberite-like Local Motifs and Enhanced Immobilization in Gd2Zr2O7 Pyrochlore: A DFT + U Study

Abstract This study employs density functional theory with the Hubbard U correction (DFT + U) method to investigate how Pu incorporation into distinct sites (Gd or Zr) in Gd2Zr2O7 governs locally weberite-like disorder and subsequently influences Pu immobilization behavior. We re...

Strain-Induced Enhancement of Thermal Conductivity of Monolayer NiI2 via Suppressed Spin-Phonon Coupling

Abstract Strain engineering provides a versatile route for continuously tuning thermal conductivity. In this work, using spin-polarized density functional theory in conjunction with the phonon Boltzmann transport equation, we reveal that a small biaxial tensile strain can signifi...