Berlin 2012 – scientific programme

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DS: Fachverband Dünne Schichten

DS 17: Multiferroics III: Strain / New routes towards multiferroicity (jointly with MA, DF, KR, TT)

DS 17.10: Talk

Tuesday, March 27, 2012, 12:00–12:15, EB 301

Full-potential DFT+U study of orbitally ordered systems: the importance of non-spherical contributions and double counting — •Adam Jakobsson^1,2, Biplab Sanyal¹, Ivetta Slipukhina², Marjana Ležaic², Ersoy Sasioglu², Gustav Bihlmayer², and Stefan Blügel² — ¹Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden — ²Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

DFT+U has for many years been a standard method to calculate properties of strongly correlated systems. Initially the method [1] was implemented in DFT-codes using the atomic sphere approximation (ASA) but was later also implemented into full potential DFT-codes. Various flavours of the double counting corrections used in the DFT+U method further add to the variety of different DFT+U functionals. The double counting corrections originally derived in the context of ASA are now routinely applied in full potential codes. Using the FLEUR code [2], we have investigated the importance of the non-spherical potential and the issue of double counting for orbital ordering and magnetism, i.e. properties that play a crucial role in many multiferroic materials. A recent implementation [3] of the constrained-RPA method was used to obtain parameters for the DFT+U calculations. This work was supported by the Young Investigators Group Program of the Helmholtz Association, Germany, contract VH-NG-409.
V. I. Anisimov et al. PRB 44, 943-954 (1991) [2] www.flapw.de [3] E. Şaşioğlu et al. PRB 83, 121101(R) (2011).