Corrigendum

This article refers to:

Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison between ab initio calculations and empirical potentials

An error occurred in Philosophical Magazine, Volume 90, Issues 7–8, 7–14 March 2010, pp. 1063–1074, in the article ‘Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison between ab initio calculations and empirical potentials’, by Lisa Ventelon and F. Willaime.

In Table 1 of the above mentioned paper, the values of the C44 elastic constants, and hence of the anisotropy ratio A, obtained with the PWSCF code are incorrect, owing to an error in a conversion factor. The corrected table is given below. As a result of the correction, the agreement between PWSCF data and experiment is improved. However the general conclusions presented in the original manuscript are unaltered.

Table 1. Comparison between experiments and various DFT-calculations of bulk properties in α-Fe: lattice constant, a_o (Å), bulk modulus, B (GPa), magnetic moment, μ (μ _B ), elastic constants, C ₁₁, C ₁₂, C′, C ₄₄ (GPa), ⟨111⟩ shear modulus, G (GPa), and anisotropy ratio, A.

Method	ao	B	μ	C′	C 44	G	A
SIESTA GGA	2.88	185	2.32	53	76	60	1.43
SIESTA LDA	2.80	245	2.08	68	112	83	1.64
PWSCF US-GGA	2.85	177	2.26	55	93	60	1.69
PWSCF US-LDA	2.77	254	2.10	71	124	79	1.75
PWSCF PAW-GGA	2.84	198	2.17	70	111	74	1.59
PWSCF PAW-LDA	2.76	248	2.00	71	136	81	1.92
Experiment	2.87	168	2.22	49	116	71	2.37

The authors would like to apologise for this mistake.