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DOE OSTI2020

Materials Data on NdGaO3 by Materials Project

NdGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdGaO3 by Materials Project

NdGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one gallium molecule and one NdO3 framework. In the NdO3 framework, Nd3+ is bonded to six equivalent O2- atoms to form corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.28 Å. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Interfacial reconstruction effects in insulating double perovskite Nd2NiMnO6/SrTiO3 and Nd2NiMnO6/NdGaO3 thin films

Ferromagnetic insulating (FMI) double perovskite oxides (DPOs) A2BB′O6 with near-room-temperature Curie temperatures are promising candidates for ambient-temperature spintronics applications. To realize their potential, epitaxial stabilization of DPO films and understanding the effect of multiple broken symmetries across the film/substrate interface are crucial. This study investigates ultrathin films of the FMI Nd2NiMnO6 grown on SrTiO3 (STO) and NdGaO3 (NGO) substrates. By comparing growth on these substrates, we examine the influence of polarity and structural symmetry mismatches, which are absent in the NGO system. The interface exhibits immeasurable resistance in both cases. Using synchrotron x-ray diffraction, we show that films have three octahedral rotational domains because of the structural symmetry mismatch with the STO substrate. Furthermore, our coherent Bragg rod analysis of specular x-ray diffraction reveals a significant modification of the out-of-plane lattice parameter within a few unit cells at the film/substrate interface and the surface. This arises from polarity compensation and surface symmetry breaking, respectively. These structural alterations influence the Mn orbital symmetry, a dependence that we further confirm through x-ray linear dichroism measurements. Since the ferromagnetism in insulating DPOs is mediated by orbital-dependent superexchange interactions [Phys. Rev. Lett. 100, 186402 (2008)0031-900710.1103/PhysRevLett.100.186402], our study provides a framework for understanding the evolution of magnetism in ultrathin geometry.

Bhattacharya, Nandana↗