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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263 (United States)
  2. Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10/136, 1040 Vienna (Austria)
  3. (United States)
Publication Date:
OSTI Identifier:
22416236
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; CLUSTER MODEL; COMPARATIVE EVALUATIONS; CORRECTIONS; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MOLECULES; POINT DEFECTS; POTENTIALS; SEMICONDUCTOR MATERIALS; SURFACES; WAVE PROPAGATION