Erratum to “First-principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi)” (Computational Condensed Matter (2017) 13 (111–119), (S235221431730179X) (10.1016/j.cocom.2017.10.003))

Abstract

In this note we report corrections to some errors found in our original manuscript [1]. The correct units for Seebeck [Formula presented] coefficient in plots of Figure 9 and in the related discussion, wherever applicable, is [Formula presented]. In the 2nd line on page 112, the following correction is made: [Formula presented]is the external potential due to average field of positive ions. The correct wavefunction notation in Eq.(1) representing the Kohn-Sham orbitlas is [Formula presented]instead of [Formula presented]. In the caption of Figure 2, the corrected DFT functional is WCGGA instead of WCGA. Regarding the discussion of thermoelectrical properties of ThSb and ThBi with respect to chemical potential[Formula presented] in the range from −0.15eV to +0.15eV [Figures (8–9)], the following correction are made. a) The maximum value of electrical conductivity [Formula presented] for ThSb and ThBi, respectively, is [Formula presented] and [Formula presented] at [Formula presented].b) The maximum power factor [Formula presented] for ThSb and ThBi, respectively, is 5.6 × 1011 [Formula presented] and 5.5 × 1011 W[Formula presented] at[Formula presented] and T = 500 K.c) The maximum value of Seeback coefficient [Formula presented] for ThSb and ThBi, respectively, is ∼75[Formula presented] and ∼70 [Formula presented]V/K at [Formula presented] and T = 500 K.d) The maximum values of figure of merit ZT for ThSb and ThBi, respectively, are 0.18 and 0.14 at about the same values of [Formula presented] and T.Other numerical values of thermoelectrical properties with respect to [Formula presented] in the range −2 eV to + 2eV are self evident.