English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The relaxed and unrelaxed formation energies of neutral antisites andinterstitial defects in InP are calculated using ab initio density functionaltheory and simple cubic supercells of up to 512 atoms. The finite size errorsin the formation energies of all the neutral defects arising from the supercellapproximation are examined and corrected for using finite size scaling methods,which are shown to be a very promising approach to the problem. Elastic errorsscale linearly, whilst the errors arising from charge multipole interactionsbetween the defect and its images in the periodic boundary conditions have alinear plus a higher order term, for which a cubic provides the best fit. Theselatter errors are shown to be significant even for neutral defects. Instancesare also presented where even the 512 atom supercell is not sufficientlyconverged. Instead, physically relevant results can be obtained only by finitesize scaling the results of calculations in several supercells, up to andincluding the 512 atom cell and in extreme cases possibly even including the1000 atom supercell.Comment: 13 pages, 11 figures. Errata in tables I and III correcte

physical review. b, condensed matter and materials physics

Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">InP</mml:mi></mml:mrow></mml:math>

Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects inInP