DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2011 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MA: Fachverband Magnetismus

MA 11: Multiferroics I: Structure and Phase Transitions (jointly with DF, DS, KR, TT), Program coordination: I. Mertig, M. Fiebig

MA 11.1: Talk

Monday, March 14, 2011, 14:45–15:00, HSZ 04

DFT calculation of ACrO3 perovskites using hybrid functionals — •Martin Schlipf1, Alessandro Stroppa2, Silvia Picozzi2, and Marjana Ležaić11Forschungszentrum 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.

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2011 > Dresden