Structural instabilities of infinite-layer nickelates from first-principles simulations

التفاصيل البيبلوغرافية
العنوان: Structural instabilities of infinite-layer nickelates from first-principles simulations
المؤلفون: Álvarez, Álvaro Adrián Carrasco, Petit, Sébastien, Iglesias, Lucia, Prellier, Wilfrid, Bibes, Manuel, Varignon, Julien
المصدر: Physical Review Research 4, 023064 (2022)
سنة النشر: 2021
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons
الوصف: Rare-earth nickelates RNiO$_2$ adopting an infinite-layer phase show superconductivity once La, Pr or Nd are substituted by a divalent cation. Either in the pristine or doped form, these materials are reported to adopt a high symmetry, perfectly symmetric, P4/mmm tetragonal cell. Nevertheless, bulk compounds are scarce, hindering a full understanding of the role of chemical pressure or strain on lattice distortions that in turn could alter magnetic and electronic properties of the 2D nickelates. Here, by performing a full analysis of the prototypical YNiO$_2$ compound with first-principles simulations, we identify that these materials are prone to exhibit O$_4$ group rotations whose type and amplitude are governed by the usual R-to-Ni cation size mismatch. We further show that these rotations can be easily tuned by external stimuli modifying lattice parameters such as pressure or strain. Finally, we reveal that H intercalation is favored for any infinite-layer nickelate member and pushes the propensity of the compounds to exhibit octahedra rotations.
نوع الوثيقة: Working Paper
DOI: 10.1103/PhysRevResearch.4.023064
URL الوصول: http://arxiv.org/abs/2112.02642
رقم الأكسشن: edsarx.2112.02642
قاعدة البيانات: arXiv
الوصف
DOI:10.1103/PhysRevResearch.4.023064