Related papers: Local structure study of the orbital order/disorde…
The local atomic disorder and the electronic structure in the environment of manganese atoms in LaMnO_3 has been studied by x-ray absorption spectroscopy, over a temperature range (300K to 870K) covering the orbital ordering transition…
We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature…
The atomic pair distribution function (PDF) of stoichiometric LaMnO_3 has been measured. This has been fit with a structural model to extract the local Jahn-Teller distortion for an ideal Mn(3+)O_6 octahedron. These results are compared to…
To unravel the origin of the dielectric anomaly at the antiferromagnetic ordering of magnetoelectric Bi$_2$Fe$_4$O$_9$ we performed neutron powder diffraction measurements across the N$\acute{\rm e}$el temperature, $T_{\rm N}$. Both local…
We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
An experimental determination of the magnetic pair distribution function (mPDF) defined in an earlier paper (Frandsen, Yang, and Billinge. (2014) Acta Crystallogr. A, 70(1), 3-11) is presented for the first time. The mPDF was determined…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…
A hypothesis that the local rotations of ReO$_6$ octahedra persist in the crystallographically untilted ambient phase of ReO$_3$ is examined by the high-resolution neutron time-of-flight total scattering based atomic pair distribution…
The local structure of La2-xSrxCuO4, for 0 < x < 0.30, has been investigated using the atomic pair distribution function (PDF) analysis of neutron powder diffraction data. The local octahedral tilts are studied to look for evidence of [110]…
The Jahn-Teller distortive transition of \lmo is described by a modified 3-state Potts model. The interactions between the three possible orbits depends both on the orbits and their relative orientation on the lattice. Values of the two…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
We used neutron powder diffraction to obtain the local and long-range structure of La0.5Ca0.5MnO3 at room temperature and 20K. By combining Rietveld and pair distribution function analysis of the total neutron scattering data, we have…
We present a detailed study of the local atomic and magnetic structure of the type-I multiferroic perovskite system (Sr,Ba)(Mn,Ti)O$_3$ using x-ray and neutron pair distribution function (PDF) analysis, polarized neutron scattering, and…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
The local structure of V$_{2}$O$_{3}$, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total…