Calculation of Corrected Energy

#1

MP ANION CORRECTION: According to the paper by Wang et al (1), a correction of -1.36 eV per O2 is suggested for oxides. But for MnAl2O4 in MaterialsProject, it is written - 5.6183 eV (MP Anion Correction) which is approximately 4 times of -1.40 eV. So shouldn’t the Anion Correction be 2 times of -1.36 ev?

MP ADVANCED CORRECTION: According to the paper by Jain et al (2), all GGA+U calculation is adjusted by -(n)*(∆E) and for MnAl2O4, n=1 (only one Mn) and ∆E=1.687. But in the calculation here in MP, a value of -3.3617 eV is given as the correction which is 2 times that of -1.687 eV. Should it be -1.687 eV instead of -3.3617 eV?

Appreciate your response! Thanks!

  1. L. Wang, T. Maxisch, G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework, Physical Review B. 73 (2006) 1-6.

  2. A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer, K. Persson, G. Ceder.
    Formation enthalpies by mixing GGA and GGA + U calculations.
    Physical Review B, 2011, 84(4), 045115.

#2

Although the reduced chemical formula for our mp-774150 material is MnAl2O4, the structure (see the Final Structure section on the right side of the material detail page) is composed of two Mn, four Al, and eight O sites. Thus, given our current +U and oxide corrections, the anion correction is -0.70229 * 8 = -5.6183 eV and the advanced correction is -1.68085015096 * 2 = -3.3617.

#3

My bad. I should have noticed that.

Thank you for your reply! :slight_smile:

#4

Is there a new reference for the updated values? So far as I can tell the anion correction used doesn’t appear in either Wang or Jain.