CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

• Published in: Computer physics communications Vol. 226; pp. 114 - 126
• Main Authors: Naik, Mit H., Jain, Manish
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2018
• Subjects: Charged defects; Defect formation energy; Density Functional Theory; Eigenvalue corrections; Electronic structure; Charged defects; Defect formation energy; Electronic structure; Eigenvalue corrections; Density Functional Theory

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...