NEWS The Ab Initio paper selected as "HOT Physical Chemistry Chemical Physics article" and is made free to access the end of July 2019
Date released: June 17, 2019
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NEWS The Ab Initio paper selected as "HOT Physical Chemistry Chemical Physics article" and is made free to access the end of July 2019 Date:
June 12, 2019
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Where:
Physical Chemistry Chemical Physics – Published 22 Feb 2019
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Description:
The journal "Physical Chemistry Chemical Physics (PCCP)" selects a few well-received articles highlighted as HOT by the handling editor or referees. The following paper "Band Alignment in Quantum Wells from Automatically Tuned DFT+U" with MERL authors Grigory Kolesov, Chungwei Lin, Andrew Knyazev, Keisuke Kojima, Joseph Katz has been selected as a 2019 HOT Physical Chemistry Chemical Physics article, and is made free to access until the end of July 2019. This paper provides a semi-empirical methodology to compute the lattice and electronic structures of systems composed of 400+ atoms. The efficiency of this method allows for realistic simulations of interfaces between semiconductors, which is nearly impossible using the existing methods due to the extremely large degrees of freedom involved. The formalism is tested against a few established band alignments and then applied to determine the band gaps of quantum wells; the agreement is within the experimental uncertainty.
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