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Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Andrea Floris1*, Iurii Timrov2, Burak Himmetoglu3, Nicola Marzari2, Stefano de Gironcoli4, Matteo Cococcioni5*

1 School of Chemistry, University of Lincoln, Brayford Pool, Lincoln LN6 7TS, United Kingdom

2 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

3 Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE, Minneapolis, MN 55455, USA

4 Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste, Italy, and CRS Democritos, CNR-IOM Democritos, Via Bonomea 265, 34136 Trieste, Italy

5 Department of Physics, University of Pavia, via A. Bassi 6, I-27100 Pavia, Italy

* Corresponding authors emails: afloris@lincoln.ac.uk, matteo.cococcioni@unipv.it
DOI10.24435/materialscloud:2020.0016/v1 [version v1]

Publication date: Jan 28, 2020

How to cite this record

Andrea Floris, Iurii Timrov, Burak Himmetoglu, Nicola Marzari, Stefano de Gironcoli, Matteo Cococcioni, Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, Materials Cloud Archive 2020.0016/v1 (2020), doi: 10.24435/materialscloud:2020.0016/v1.


We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic systems. It aims at fully exploiting the versatility of DFPT combined with the low-cost DFT+U functional. This allows to avoid computationally intensive frozen-phonon calculations when DFT+U is used to eliminate the residual electronic self-interaction from approximate functionals and to capture the localization of valence electrons e.g. on d or f states. In this way, the effects of electronic localization (possibly due to correlations) are consistently taken into account in the calculation of specific phonon modes, Born effective charges, dielectric tensors and in quantities requiring well converged sums over many phonon frequencies, as phonon density of states and free energies. The new computational tool is applied to two representative systems, namely CoO, a prototypical transition metal monoxide and LiCoO2, a material employed for the cathode of Li-ion batteries. The results show the effectiveness of our formalism to capture in a quantitatively reliable way the vibrational properties of systems with localized valence electrons.

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5.6 KiB The README.txt file describes the content of the compressed file "DFPT_plus_U.tar"


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MARVEL SNSF CSCS DFT+U DFPT+U Phonons Transition-metal oxides Density functional perturbation theory

Version history:

2020.0016/v1 (version v1) [This version] Jan 28, 2020 DOI10.24435/materialscloud:2020.0016/v1