Vibrational properties of MnO and NiO from DFT +U-based density functional perturbation theory

A. Floris*, S. De Gironcoli, E. K.U. Gross, M. Cococcioni

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

We introduce an extension of the density functional perturbation theory (DFPT) that allows self-consistent linear-response calculations from a DFT + U ground state. Using this scheme, the full phonon dispersion of strongly correlated materials, whose ground state can be captured with Hubbard-corrected functionals, can be accessed with unprecedented accuracy and numerical efficiency. The tool is applied to the study of MnO and NiO in their antiferromagnetic (AFII) ground state. Our results confirm the highly noncubic behavior of these systems and show a strong interplay between features of the phonon spectrum and the occupation of specific d states, suggesting the possibility to investigate the electronic structure of these materials through the analysis of their phonon spectrum.

Original languageAmerican English
Article number161102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number16
DOIs
StatePublished - 13 Oct 2011
Externally publishedYes

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