Elastic Constants with DFT

Using quantum espresso to compute the stresses associated with different strain states and fitting the elastic tensor.

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Version 1.4 - published on 10 Apr 2024

doi:10.21981/Y6GH-NN81 cite this

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Abstract

This tool queries structures from the CellRelaxDFT tool and performs elastic constant calculations. The tool takes a list of strain and shear magnitudes that are used to deform the structure. Quantum Espresso is then used to perform ionic relaxations on each deformed structure and the stress tensors are obtained. The elastic tensor is then fit using the Moore-Penrose pseudoinverse method.

Cite this work

Researchers should cite this work as follows:

  • Robert Joseph Appleton, Chukwuma Ezenwata, Kat Nykiel, Ching-Chien Chen, Saswat Mishra, Alejandro Strachan (2024), "Elastic Constants with DFT," https://nanohub.org/resources/elasticdft. (DOI: 10.21981/Y6GH-NN81).

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Tags

  1. density functional theory (DFT)
  2. elasticity
  3. Quantum ESPRESSO