Publication Date:
2012-04-26
Description:
Author(s): S. López-Moreno, A. H. Romero, J. Mejía-López, A. Muñoz, and Igor V. Roshchin We report systematic ab initio calculations of the electronic band structure, phonon dispersion relation, and the structural characterization of FeF 2 in the rutile ( P 4 2 / m n m ) structure as well as in several high-pressure phases by means of the generalized gradient approximation (GGA)+ U approximation.... [Phys. Rev. B 85, 134110] Published Wed Apr 25, 2012
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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