相关论文: Refining perovskite structures to pair distributio…

The crystal structures of the Sr1-xCaxRuO3 perovskites are investigated using both long range and local structural probes. High resolution synchrotron powder X-ray diffraction characterization at ambient temperature shows that the materials…

A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of…

Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory…

The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…

An approach is described for studying texture in nanostructured materials. The approach implements the real space texture PDF, txPDF, laid out in [Gong and Billinge (2018) arXiv:1805.10342 [cond-mat]]. It is demonstrated on a fiber textured…

Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…

We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and…

Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…

We present a detailed study of the mechanism by which the INVERT method [Phys. Rev. Lett. 104, 125501] guides structure refinement of disordered materials. We present a number of different possible implementations of the central algorithm…

Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the…

Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…

Rotations and distortions of oxygen octahedra in perovskites play a key role in determining their functional properties. Here we investigate how octahedral rotations can couple from one material to another in…

Using first-principles density functional theory calculations, we discover an anomalously large bi-axial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The…

This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…

The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…

A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…

Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…

The rotation of octahedra (octahedral tilting) is common in ABO3 perovskites and relevant to many physical phenomena, ranging from electronic and magnetic properties, metal-insulator transitions to improper ferroelectricity. Hydrostatic…

This paper investigates probability density functions (PDFs) that are continuous everywhere, nearly uniform around the mode of distribution, and adaptable to a variety of distribution shapes ranging from bell-shaped to rectangular. From the…

Powder X-ray Diffraction (PXRD) and Pair Distribution Function (PDF) analysis are well-established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In PXRD…