Based on density-functional theory (DFT) and density-functional perturbation theory (DFPT) we have discussed systematically the hydrogen isotope effects on the thermodynamic properties of TiX2 (X=H, D, and T) system.
英
美
- 應用基于密度泛函理論(DFT)和密度泛函微擾理論(DFPT)的 PWSCF和PHONONS第一原理計算程序系統研究了TiX2(X=H,D,T)系統熱力學(xué)特性的同位素效應。