Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
نویسندگان
چکیده
I. Leonov,1 Dm. Korotin,2 N. Binggeli,3 V. I. Anisimov,2 and D. Vollhardt1 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany 2Institute of Metal Physics, S. Kovalevskoy Street 18, 620219 Yekaterinburg GSP-170, Russia 3Abdus Salam International Center for Theoretical Physics, INFM-CNR Democritos National Simulation Center, Trieste 34014, Italy Received 7 September 2009; published 12 February 2010
منابع مشابه
First-principles calculation of atomic forces and structural distortions in strongly correlated materials.
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and, thereby, determine atomic displacements and structural transformations induced by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented with the linear-response formalism ...
متن کاملStructural relaxation due to electronic correlations in the paramagnetic insulator KCuF3.
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion ...
متن کاملOrbital ordering in paramagnetic LaMnO3 and KCuF3
Ab initio studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins ~electron-phonon and/or electron-electron interactions! are reported for two perovskite systems, LaMnO3 and KCuF3. We present an average spin state calculational scheme that allowed us to treat a paramagnetic state and to succesfully describe the experimental magnetic or orbital p...
متن کاملX-ray peak broadening analysis in LaMnO3+δ nano-particles with rhombohedral crystal structure
In this work, structural and magnetic properties of LaMnO3+δ compound prepared by citrate precursor method and annealed in presence of oxygen are investigated. The structural characterization of LaMnO3+δ by X-ray powder diffraction and using X’pert package and Fullprof program is evidence for a rhombohedral structure (R-3c space group) confirmed by FTIR measurement. The magnetic measurements sh...
متن کاملSearch for orbitons in LaMnO3, YTiO3 and KCuF3 using high-resolution inelastic x-ray scattering
Orbital excitations have been sought in three systems, LaMnO3, KCuF3 andYTiO3, using high-resolution inelastic x-ray scattering, with an energy resolution of 6 meV. Motivated by the recent Raman scattering result of Saitoh et al (2001 Nature 410 180), we measured the energy transfer spectra of LaMnO3 in the energy range up to 200 meV. We did not find any signal above background that could be as...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2010