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

Floris, A. and de Gironcoli, S. and Gross, E. K. U. and Cococcioni, M. (2011) Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory. Physical Review B, 84 (16). ISSN 2469-9950

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Item Type:Article
Item Status:Live Archive

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.

Keywords:Superconductivity
Subjects:F Physical Sciences > F300 Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:22796
Deposited On:02 Jun 2016 12:37

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