Teaching Materials (1-1 of 1)

1. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

   Teaching Materials | 23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

   This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.  Users are...