Andrea Floris^1*, Iurii Timrov², Burak Himmetoglu³, Nicola Marzari², Stefano de Gironcoli⁴, Matteo Cococcioni^5*

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), https://doi.org/10.24435/materialscloud:2020.0016/v1

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
DFPT_plus_U.tar MD5md5:c0ff1ca40132718e95442966c0bbb996	17.3 MiB	Collection of all files which were used to produce the data of the paper: input files, output files, figures, references to codes which were used, etc.
README.txt MD5md5:9855017655f71a8864948dd09ba1bea8	5.6 KiB	The README.txt file describes the content of the compressed file "DFPT_plus_U.tar"

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External references

Keywords

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