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 relative energetic stability of the structural phases of common antiferromagnetic transition-met...
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincbl...
AbstractWe determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo ...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
In investigations on electronic structures of correlated materials such as transition-metal oxides, ...
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that ari...
The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically ...
The electronic correlations in materials drive a variety of fascinating phenomena from magnetism to ...
In low-temperature anti-ferromagnetic LaMnO3, strong and localized electronic interactions among Mn ...
The most general way to describe localized atomic-like electronic states in strongly correlated comp...
This thesis addresses the description of electron correlation and spectroscopy within the context of...
The general theme of this work is the investigation of strongly correlated materials via a first-pri...
The relative energetic stability of the structural phases of common antiferromagnetic transition-met...
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincbl...
AbstractWe determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo ...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We introduce an extension of the density functional perturbation theory (DFPT) that allows self-cons...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
In investigations on electronic structures of correlated materials such as transition-metal oxides, ...
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that ari...
The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically ...
The electronic correlations in materials drive a variety of fascinating phenomena from magnetism to ...
In low-temperature anti-ferromagnetic LaMnO3, strong and localized electronic interactions among Mn ...
The most general way to describe localized atomic-like electronic states in strongly correlated comp...
This thesis addresses the description of electron correlation and spectroscopy within the context of...
The general theme of this work is the investigation of strongly correlated materials via a first-pri...
The relative energetic stability of the structural phases of common antiferromagnetic transition-met...
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincbl...
AbstractWe determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo ...