2 papers
cond-mat.mtrl-sci2025
Orbital-selective charge transfer drives two-step negative thermal expansion structural transitions in PbTa2Se4
Peng Li, Xiaohui Yang, Wenhua Song +7
The negative thermal expansion (NTE) effect has been found generally combined with structural phase transitions. However, the charge and orbital freedoms of the NTE has not been we…
cond-mat.mtrl-sci2025
Quantum Geometric Origin of Strain-Tunable Giant Second-Harmonic Generation in BiOX (X=S, Se, Te)
Zhefeng Lou, Zhihao Gong, Ziye Zhu +3
Two-dimensional (2D) materials with giant nonlinear optical (NLO) responses are essential for the development of advanced on-chip NLO devices. Using first-principles calculations,…