Dresden 2011 – wissenschaftliches Programm
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KR: Fachgruppe Kristallographie
KR 1: Multiferroics I (Joint Session of MA, DF, DS, KR, TT)
KR 1.1: Vortrag
Montag, 14. März 2011, 14:45–15:00, HSZ 04
DFT calculation of ACrO3 perovskites using hybrid functionals — •Martin Schlipf1, Alessandro Stroppa2, Silvia Picozzi2, and Marjana Ležaić1 — 1Forschungszentrum Jülich, Peter Grünberg Institut and JARA, Germany — 2CNR-SPIN, L’Aquila, Italy
Density-functional theory (DFT) is a very powerful tool for understanding the properties of several crystals and molecules. Novel hybrid exchange-correlation functionals, which include a fraction of Hartree-Fock exchange, improved the predictive power of DFT further. In this contribution, we have studied the ACrO3 (A = Ca, Sr, Pb) perovskite compounds by DFT. These materials have recently gained a renewed interest, because they offer a rich phase-space of electronic, magnetic and structural transitions. The origins of several of these transitions are not understood, yet. In SrCrO3 different authors report different electronic (metal/insulator) and magnetic (Pauli paramagnetic/Curie Weiss) configurations. It is not clear yet what is the ground state of this compound. In PbCrO3 theoretical calculations predict a conducting state whereas experimentally a metal is found. We use a multi-code approach and clarify these issues from first-principles.
We gratefully acknowledge the support from HGF Nachwuchsgruppe Programme VH-NG-409.