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.

• 应用基于密度泛函理论(DFT)和密度泛函微扰理论(DFPT)的 PWSCF和PHONONS第一原理计算程序系统研究了TiX2(X=H,D,T)系统热力学特性的同位素效应。