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http://dx.doi.org/10.1103/physrevb.46.14975 | DOI Listing |
Commun Mater
August 2024
Swiss Light Source, Paul Scherrer Institute, Forschungssrtasse 111, 5232 Villigen-PSI, Villigen, Switzerland.
The interaction of magnetic order and spontaneous polarization is a fundamental coupling with the prospect for the control of electronic properties and magnetism. The connection among magnetic order, charge localization and associated metal-insulator transition (MIT) are cornerstones for materials control. Materials that combine both effects are therefore of great interest for testing models that claim the occurrence of spontaneous polarization from magnetic and charge order.
View Article and Find Full Text PDFPNAS Nexus
May 2023
Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, B-4000 Liège, Belgium.
Perovskite nickelates NiO ( = rare-earth ion) exhibit complex rare-earth ion dependent phase diagram and high tunability of various appealing properties. Here, combining first- and finite-temperature second-principles calculations, we explicitly demonstrate that the superior merits of the interplay among lattice, electron, and spin degrees of freedom can be passed to NiO, which recently gained significant interest as superconductors. We unveil that decreasing the rare-earth size directly modulates the structural, electronic, and magnetic properties and naturally groups infinite-layer nickelates into two categories in terms of the Fermi surface and magnetic dimensionality: compounds with large rare-earth sizes (La, Pr) closely resemble the key properties of CaCuO, showing quasi-two-dimensional (2D) antiferromagnetic (AFM) correlations and strongly localized orbitals around the Fermi level; the compounds with small rare-earth sizes (Nd-Lu) are highly analogous to ferropnictides, showing three-dimensional (3D) magnetic dimensionality and strong dispersion of electrons at the Fermi level.
View Article and Find Full Text PDFNanoscale
April 2023
School of Life Sciences, Institute of Life Science and Green Development, Key Laboratory of Brain-like Neuromorphic Devices and Systems of Hebei Province, College of Electronic and Information Engineering, Hebei University, Baoding 071002, P. R. China.
Recently, with the improvement of the requirements for fast and efficient data processing in the era of artificial intelligence, new forms of computing have come into being. Developing memristor devices that can simulate the brain's computing neutral network is particularly important for applications in the field of artificial intelligence. However, there are still some challenges in their biological function simulation and related circuit design.
View Article and Find Full Text PDFDalton Trans
February 2022
Instituto de Ciencia de Materiales de Madrid (ICMM), Consejo Superior de Investigaciones Científicas (CSIC), Sor Juana Inés de la Cruz 3, E-28049, Madrid, Spain.
The crystal structure of LuNiO perovskite has been examined below RT and across = 125 K by neutron powder diffraction. In this temperature region (2-298 K), well below the metal-insulator transition this oxide exhibits at = 599 K, this material is insulating and characterized by a partial charge disproportionation of the Ni valence. In the perovskite structure, defined in the monoclinic 2/ space group, there are two inequivalent Ni sites located in alternating octahedra of different sizes.
View Article and Find Full Text PDFDalton Trans
May 2021
Instituto de Ciencia de Materiales de Madrid (ICMM), Consejo Superior de Investigaciones Científicas (CSIC), Sor Juana Inés de la Cruz 3, E-28049, Madrid, Spain.
Rare-earth nickelates RNiO3 (R = Y, LaLu) are electron-correlated perovskite materials where the interplay between charge and spin order results in a rich phase diagram, evolving from antiferromagnetic insulators to paramagnetic metals. They are well-known to undergo metal-insulator (MI) transitions as a function of temperature and the size of the rare-earth ion. For intermediate-size Eu3+ and Gd3+ ions, the MI transitions are described to happen at TMI = 463 K and 511 K, respectively.
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