First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants

► First principles calculations for HfV2 and ZrV2 have been performed. ► Electric field gradients are calculated in pure, and doped with Ta or Cd compounds. ► Controversy regarding space group and atomic sites in orthorhombic HfV2 is solved. ► Site preference of Ta and Cd atoms in HfV2 and ZrV2 is determined.