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

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Abstract

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 guided through the use of the Materials Project to obtain structural information to enter into the Quantum ESPRESSO simulation tool.

This activity is adapted from an assignment used in MSE 304, Electronic Materials, at the University of Illinois, Urbana Champagne.

 

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Researchers should cite this work as follows:

  • André Schleife; Materials Science and Engineering at Illinois (2017), "Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials," http://nanohub.org/resources/27109.

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