This tutorial will teach the user how to calculate the d-band center for a transition metal surface using density functional theory (DFT). Brief background information on the d-band center in literature, bonding and anti-bonding orbitals, and fundamental principles on the d-band center will also be provided. Methods will be discussed on how to obtain the corresponding output files from the Vienna Ab initio Simulation Package (VASP) to obtain the surface’s density of states (DOS) and how to analyze the files to determine where the d-band center is located for a given transition metal surface. A 3×3 palladium surface will be used as an example to illustrate the steps in calculating the d-band center. In addition, all the input and output files for the data presented in this tutorial will be provided (github/zip folder).

Included is a spreadsheet entitled (), which uses the methods discussed in the following sections to calculate the d-band center for any transition metal surface. The inputs to the spreadsheet are the energy and d-orbital DOS values from the DOSCAR output file from VASP. In addition, a script entitled “splitdos”, provided by the Henkelman group from UT Austin, will be used to divide the DOSCAR into atomic DOS files for each atom in the surface.