Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃
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"contributors": [
{
"givennames": "Garu",
"affiliations": [
"Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Ghana"
],
"email": "ghagoss@ug.edu.gh",
"familyname": "Gebreyesus"
},
{
"givennames": "Lorenzo",
"affiliations": [
"University of Bremen, U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany"
],
"email": "lbastone@hmi.uni-bremen.de",
"familyname": "Bastonero"
},
{
"givennames": "Michele",
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "michele.kotiuga@epfl.ch",
"familyname": "Kotiuga"
},
{
"givennames": "Nicola",
"affiliations": [
"University of Bremen, U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany",
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "nicola.marzari@epfl.ch",
"familyname": "Marzari"
},
{
"givennames": "Iurii",
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"Present address: Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
],
"email": "iurii.timrov@psi.ch",
"familyname": "Timrov"
}
],
"title": "Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO\u2083",
"_oai": {
"id": "oai:materialscloud.org:2001"
},
"keywords": [
"BaTiO3",
"DFT+U+V",
"DFT+U",
"phonons",
"Raman spectra",
"CSCS",
"MARVEL/P4"
],
"publication_date": "Nov 30, 2023, 10:19:55",
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"key": "BaTiO3.aiida",
"description": "AiiDA data for BaTiO3",
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"references": [
{
"comment": "Preprint where the data is discussed",
"citation": "G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3, arXiv:2309.04348",
"url": "https://arxiv.org/abs/2309.04348",
"type": "Preprint"
},
{
"comment": "Paper where the data is discussed",
"doi": "10.1103/PhysRevB.108.235171",
"citation": "G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, and I. Timrov, \"Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3\", Phys. Rev. B 108, 235171 (2023).",
"url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.235171",
"type": "Journal reference"
}
],
"description": "We present a first-principles study of the low-temperature rhombohedral phase of BaTiO\u2083 using Hubbard-corrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersite Hubbard V between Ti(3d) and O(2p) states. We show that applying the onsite Hubbard U correction alone to Ti(3d) states proves detrimental, as it suppresses the Ti(3d)-O(2p) hybridization and drives the system towards a cubic phase. Conversely, when both onsite U and intersite V are considered, the localized character of the Ti(3d) states is maintained, while also preserving the Ti(3d)-O(2p) hybridization, restoring the rhombohedral phase of BaTiO\u2083. The generalized PBEsol+U+V functional yields good agreement with experimental results for the band gap and dielectric constant, while the optimized geometry is slightly less accurate compared to PBEsol. Zone-center phonon frequencies and Raman spectra are found to be significantly influenced by the underlying geometry. PBEsol and PBEsol+U+V provide satisfactory agreement with the experimental Raman spectrum when the PBEsol geometry is used, while PBEsol+U Raman spectrum diverges strongly from experimental data highlighting the adverse impact of the U correction alone in BaTiO\u2083. Our findings underscore the promise of the extended Hubbard PBEsol+U+V functional with first-principles U and V for the investigation of other ferroelectric perovskites with mixed ionic-covalent interactions.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
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"mcid": "2023.187",
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"doi": "10.24435/materialscloud:vz-7q"
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"revision": 5,
"created": "2023-11-29T16:43:34.853849+00:00"
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