most citedEfficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

47 citations · 47 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2011

Incorporation of surface correction and anharmonic correction to vacancy formation energy for nickel and copper: bridging the gap between Density Functional Theory and experiment

Prithwish K. Nandi, M. C. Valsakumar

Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for thes…

cond-mat.mtrl-sci2009★ 47 cited

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

Prithwish Kumar Nandi, M. C. Valsakumar, Sharat Chandra +2

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density funct…