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Front Cover: Formation energies of point defects at fi nite temperatures (Phys. Status Solidi B 6/2011)
Author(s) -
Grabowski B.,
Hickel T.,
Neugebauer J.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201190017
Subject(s) - cover (algebra) , premise , front cover , point (geometry) , feature (linguistics) , statistical physics , computer science , algorithm , theoretical physics , mathematics , physics , geometry , engineering , epistemology , mechanical engineering , philosophy , linguistics
The cover picture shows schematically the essence of the Feature Article by Grabowski et al. (pp. 1295–1308 ). The main idea is that upon building on the fundamentals of fi rst principles theories, such as density functional theory, one can arrive at highly accurate fi nite temperature materials properties, such as for instance point defects (vacancies) which are the main issue in this article. The premise is that one has accurate and effi cient methods available which allow to treat the various physical excitation mechanisms as illustrated by the “bricks” in the picture. These methods are discussed by the authors in their methodological review. The two blocks on top of the cover picture (diagrams from the results section of the article) clearly demonstrate the astonishing accuracy of fi rst principles approaches, i.e., approaches without any experimental input. In fact, they demonstrate even more: The presently only uncontrollable error in such approaches (the exchange correlation error) can be tackled by using available approximations (LDA/GGA) as fi rstprinciples‐derived confi dence intervals (also discussed in the article).