DFT + Hubbard U, PDOS¶
This tutorial will show you how to perform a single point calculation with the DFT+U formalism using the BAND engine.
Step 1: amsinput¶
Step 2: Setup the system - NiO¶
You can copy-paste the following information into the AMSinput directly.
2
Ni 0.000 0.000 0.000
O 2.085 2.085 2.085
VEC1 0.000 2.085 2.085
VEC2 2.085 0.000 2.085
VEC3 2.085 2.085 0.000
By default, only the central unit cell is shown. To see a few unit-cell repetitions:
Note
If needed. To repeat the unit cell in each direction, choose the range [-1,1]
. Click on
View → Periodic → Unit Cell Range…. In the first cell of the pop-up window, enter 1.
The other cells will automatically update with the proper range.
Step 3: BP86 without Hubbard¶
Change the calculation setup (Unrestricted, XC functional, basis set) as follows:
Step 3a: Run the calculation¶
Now you can save and run the calculation.
Note
AMSjobs should come to the foreground, and your job should be visible at the top. On the right side you can see that the job is running (this is indicated by the gear-icon). When running, in the AMSjobs window the progress of your simulation is showing (from the logfile).
Step 3b: Checking the results¶
After the calculation finished, you can check the Output for the ‘Band Gap Info’.
One can see that there is no band gap at all. This contradicts experimental studies, which predict values between 3.7 to 4.3 eV.
Plotting and examining the partial density of states (pDOS) for this calculation reveals that the d-orbital contributions of Ni are crossing the Fermi level.
Step 4: Run the calculation - BP86+U¶
Go back to the Main menu of amsinput, change to HubbardU menu, and apply an U value of 0.6 a.u. to the d-orbitals of the Ni atom.
This will influence the Hamiltonian and results in a state which tries to omit partial occupation or degeneracy with reference to the d-orbitals.
Step 4a: Run the calculation¶
Now you can save and run the calculation.
Step 4b: Checking the results¶
After the calculation finished, you can check the Output for the ‘Band Gap Info’.
One can see that there is now a band gap of around 2 eV. This is still less than the experimental values. That can be traced back to the neglection of the correct magnetic behavior of NiO.
Plotting and examining the partial density of states (pDOS) for this calculation reveals that the d-orbital contributions of Ni are no longer crossing the Fermi level.
You can also shift the Fermi energy to 0, if you prefer: