title: 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.
authors.affiliation: Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamil Nadu, India.
authors.forename: Prithwish Kumar
authors.initials: PK
authors.lastname: Nandi
authors.forename: M C
authors.initials: MC
authors.lastname: Valsakumar
authors.forename: Sharat
authors.initials: S
authors.lastname: Chandra
authors.forename: H K
authors.initials: HK
authors.lastname: Sahu
authors.forename: C S
authors.initials: CS
authors.lastname: Sundar
mesh_terms: D002857:Chromium / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D007501:Iron / Q000737:chemistry; D008422:Materials Testing; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D009532:Nickel / Q000737:chemistry; D010825:Physics / Q000379:methods; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D008670:Metals; D002857:Chromium; D009532:Nickel; D007501:Iron