CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the contributions from the spurious long-range interaction betw...
Saved in:
Published in | Computer physics communications Vol. 226; pp. 114 - 126 |
---|---|
Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.05.2018
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Be the first to leave a comment!