SPINVERT: a program for refinement of paramagnetic diffuse scattering data.

نویسندگان

  • Joseph A M Paddison
  • J Ross Stewart
  • Andrew L Goodwin
چکیده

We present a program (spinvert; http://spinvert.chem.ox.ac.uk) for refinement of magnetic diffuse scattering data for frustrated magnets, spin liquids, spin glasses, and other magnetically disordered materials. The approach uses reverse Monte Carlo refinement to fit a large configuration of spins to experimental powder neutron diffraction data. Despite fitting to spherically averaged data, this approach allows the recovery of the three-dimensional magnetic diffuse scattering pattern and the spin-pair correlation function. We illustrate the use of the spinvert program with two case studies. First, we use simulated powder data for the canonical antiferromagnetic Heisenberg model on the kagome lattice to discuss the sensitivity of spinvert refinement to both pairwise and higher-order spin correlations. The effect of limited experimental data on the results is also considered. Second, we re-analyse published experimental data on the frustrated system Y0.5Ca0.5BaCo4O7. The results from spinvert refinement indicate similarities between Y0.5Ca0.5BaCo4O7 and its parent compound YBaCo4O7, which were overlooked in previous analyses using powder data.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Measuring and modeling diffuse scattering in protein X - ray crystallography 1

13 X-ray diffraction has the potential to provide rich information about the structural dynamics of 14 macromolecules. To realize this potential fully, it will be necessary to measure and model both 15 Bragg scattering, which is currently used to derive macromolecular structures, and diffuse 16 scattering, which reports on correlations in charge density variations. However, due to the extra 17 ...

متن کامل

Measuring and modeling diffuse scattering in protein X - ray crystallography 1 Andrew

13 X-ray diffraction has the potential to provide rich information about the structural dynamics of 14 macromolecules. To realize this potential fully, it will be necessary to measure and model both 15 Bragg scattering, which is currently used to derive macromolecular structures, and diffuse 16 scattering, which reports on correlations in charge density variations. However, due to the extra 17 ...

متن کامل

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting o...

متن کامل

Translucency and Photometric Stereo

The photometric stereo method for acquiring surface geometry is only valid for a specific class of materials captured under directional lighting conditions. The ideal material for this method is Lambertian a material that completely and diffusely reflects incident light. Translucent materials, while apparently diffuse, break these restrictions. Due to subsurface light transport (specifically, m...

متن کامل

Scattering mechanism of nonmagnetic phase on nano diluted magnetic semiconductors (DMS)

This paper shows the scattering mechanism at diluted magneticsemiconductors. The doped magnetic atom produces a scattering potential due to becoupled of itinerant carrier spin of host material with magnetic momentum of the dopedmagnetic atom. Formulas of scattering event were rewritten by the plane waveexpansion and then the electron mobility of DMS was calculated. Calculations showKondo effect...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • Journal of physics. Condensed matter : an Institute of Physics journal

دوره 25 45  شماره 

صفحات  -

تاریخ انتشار 2013