Erratum: Interactions between copper and transition metal dichalcogenides: A density functional theory study (Physical Review Materials (2017) 1 (034001) DOI: 10.1103/PhysRevMaterials.1.034001)

Benjamin A. Helfrecht, David M. Guzman, Nicolas Onofrio, Alejandro H. Strachan

Research output: Journal article publicationComment/debate/erratumAcademic research


In the original article, the density functional theory (DFT) calculations of the conduction-band minimum (CBM) and the valence-band maximum (VBM) for Xonly took one of the electron spins into account. If both spins are taken into account, the band alignment is modified slightly, affecting the Schottky barrier calculations. Hence, our statements that would form Schottky barriers with Cu(111) is incorrect. Interestingly, the corrected results better fit the overall trend that we see regarding Schottky barriers: The transition metal dichalcogenides (TMDs) of groups IV and V do not appear to form Schottky barriers with Cu(111), but the TMDs of group VI appear to form Schottky barriers roughly 0.5eV in height. Figuresare corrected versions of Figs.10 and 11 in the original paper, and the corrected data are highlighted. Furthermore, the units of the charge density in Fig.8(d) should also be listed as T should be listed as 17meV instead of 36meV. We also discovered typographical and spreadsheet errors in some of the tables included in the Supplemental Material. The corrected data are provided in Tableswith corrected values highlighted in red. Corrections to the cohesive energies result in root-mean-square percent errors of approximately 10% for the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) and approximately 12% for GGA-PBE with the DFT-D3 van der Waals correction against the available experimental data. The changes are minor and do not affect our results or conclusions. (Formula Presented). (Figure Presented).

Original languageEnglish
Article number109903
JournalPhysical Review Materials
Issue number10
Publication statusPublished - 17 Oct 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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