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

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

2009-04-24

arxiv.org/abs/0904.3859v2

J. Phys: Cond. Matt. vol.22 (2010) 345501

Physics

Condensed Matter

Materials Science

29 pages, 3 figures, 5 tables, Published in J. Phys: Cond. Matt. vol.22 (2010) 345501

Scientific paper

10.1088/0953-8984/22/34/345501

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 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. [Phys. Rev. B 73, 195123 (2006)] and compare the effectiveness of the correction scheme for Al and the 3d-transition metals.

Affiliated with

Also associated with

No associations

Rating

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-609575