Dresden 2020 – scientific programme

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MA: Fachverband Magnetismus

MA 33: Correlation Theory I

MA 33.3: Talk

Wednesday, March 18, 2020, 10:00–10:15, HSZ 403

Implementation of the DFT+Hubbard-I method in FLEUR and application to 4f materials — •Henning Janssen¹, Stefan Blügel¹, Gustav Bihlmayer¹, Alexander B. Shick², and Jindřich Kolorenč² — ¹Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — ²Institute of Physics ASCR, CZ-18221 Prague, Czech Republic

The treatment of systems with strongly correlated electrons from first principles is a topic of big interest, e.g. for the description of the magnetic properties of lanthanides. The Hubbard-I method [1] method embeds a single impurity Anderson model, which describes the correlated orbital, into density functional theory (DFT) calculations and approximates the former by neglecting any interactions with the outside bath, i.e. hybridization with other orbitals. We discuss its implementation in the full potential linearized augmented planewave (FLAPW) method as realized in the FLEUR code [2].

In the course of the implementation, the calculation of local Green’s function inside the muffin-tin spheres in the FLAPW framework is performed. Using Andersen’s local force theorem Green’s functions can also be used to calculate the magnetic properties of Heisenberg-like systems. The calculation of the spin stiffness is performed for bulk cobalt and iron, while the Hubbard-I procedure is applied to the test systems of gadolinium and europium.

[1]: A. B. Shick et al., Phys. Rev. B 80, 085106 (2009)

[2]: www.juDFT.de