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

Abstract

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 functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy

“…With current parameter, the basic parameters of bulk nickel are calculated to check the reliability of the model. The lattice constant, binding energy, average magnetic moment and vacancy formation energy are calculated to be 3.52Å, 4.83 eV, 0.60 m B per atom and 1.36 eV, respectively, which are consistent with the previous experimental 13,[34][35][36][37][38][39] and DFT 21,[40][41][42] results. The vacancy formation energy in Ni with different k-point mesh are also calculated to do the convergence test.…”

Structural and electronic properties of the Au(001)/Fe(001) interface from density functional theory calculations

“…For α-Fe, the results are in very good agreement with experiments and with recent DFT calculations performed in the PBE or Perdew and Wang approximation. [22][23][24]31 In contrast, the results obtained for Au with the PBE functional show 075460-2 32 Because of the overestimation of the Au lattice constant, the mismatch m Au/Fe between Fe(001) and Au(001) is found to be equal to + 4.11% using the PBE functional whereas it is equal to + 0.66% experimentally. This discrepancy between the experimental and PBE mismatch will be discussed in the calculation of the surface and interface properties.…”

“…The PBE functional is known to give results in good agreement with experimental data for bulk Fe, in particular regarding the bulk magnetic properties. 22 In contrast, the bulk properties of Au are better reproduced using the local-density approximation (LDA) functional. 23 Since the present study deals with the interface between Fe and Au, and given the fact that the magnetic ground state of iron cannot be found using LDA, 24 the PBE functional was adopted in our calculations.…”

A first-principles study of titanium oxide clusters formation and evolution in a steel matrix

“…13) and other DFT calculations. 14,15 The cutoff energy for the wave expansion was set to be 310 eV. A 4 Â 4 Â 4 supercell of 128 (AE1, AE2, .)…”