Publication Date:
2016-09-22
Description:
Author(s): Pascal Delange, Thomas Ayral, Sergei I. Simak, Michel Ferrero, Olivier Parcollet, Silke Biermann, and Leonid Pourovskii We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic α − Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in standard density-functional calculations and in excellent agreement w… [Phys. Rev. B 94, 100102(R)] Published Wed Sep 21, 2016
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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