Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

Kuang Yu, Florian Libisch, Emily A. Carter

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to our previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.

Original languageEnglish (US)
Article number102806
JournalJournal of Chemical Physics
Volume143
Issue number10
DOIs
StatePublished - Sep 14 2015

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states'. Together they form a unique fingerprint.

  • Cite this