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Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study (Articolo in rivista)

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Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study (Articolo in rivista) (literal)

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Jiawang Hong1, Alessandro Stroppa2, Jorge Íñiguez3, Silvia Picozzi2, and David Vanderbilt1 (2012)
Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study
in Physical review. B, Condensed matter and materials physics; American Physical Society (APS), College Pk (Stati Uniti d'America)
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Jiawang Hong1, Alessandro Stroppa2, Jorge Íñiguez3, Silvia Picozzi2, and David Vanderbilt1 (literal)

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1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA 2CNR-SPIN, L'Aquila, Italy 3Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, ES-08193 Bellaterra, Spain (literal)

Titolo

Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study (literal)

Abstract

Spin-phonon coupling effects, as reflected in phonon frequency shifts between ferromagnetic (FM) and G-type antiferromagnetic (AFM) configurations in cubic CaMnO3, SrMnO3, BaMnO3, LaCrO3, LaFeO3, and La2(CrFe)O6, are investigated using density-functional methods. The calculations are carried out both with a hybrid-functional Heyd-Scuseria-Ernzerhof (HSE) approach and with a DFT + U approach using a U that has been fitted to HSE calculations. The phonon frequency shifts obtained in going from the FM to the AFM spin configuration agree well with those computed directly from the more accurate HSE approach, but are obtained with much less computational effort. We find that in the AMnO3 materials class with A= Ca, Sr, and Ba, this frequency shift decreases as the A cation radius increases for the ? phonons, while it increases for R-point phonons. In LaMO3 with M= Cr, Fe, and Cr/Fe, the phonon frequencies at ? decrease as the spin order changes from AFM to FM for LaCrO3 and LaFeO3, but they increase for the double perovskite La2(CrFe)O6. We discuss these results and the prospects for bulk and superlattice forms of these materials to be useful as multiferroics. (literal)

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