### Abstract

LaMnO3/SrTiO3 heterostructures, we calculate the electronic and magnetic state of

LaMnO3, coherently matched to a SrTiO3 square substrate within a “strained-bulk” geometry. We employ three different density functional theory based computational approaches: (a) density functional theory (DFT) supplemented with Hubbard U(DFT+U), (b) DFT + dynamical mean-field theory (DMFT), and (c) a hybrid functional treatment of the exchange-correlation functional. While the first two approaches include local correlations and exchange at Mn sites, treated in a static and dynamic manner, respectively, the last one takes into account the effect of nonlocal exchange at all sites. We find in all three approaches that the compressive strain induced by the square substrate of SrTiO3 turns LaMnO3, from an antiferromagnet with sizable orbital polarization, to a ferromagnet with suppressed Jahn-Teller distortion, in agreement with experiment. However, while both DFT+U and DFT+DMFT provide a metallic solution, only the hybrid calculations result in an insulating solution, as observed in experiment. This insulating behavior is found to originate from an electronic charge disproportionation. Our conclusions remain valid when we investigate LaMnO3/SrTiO3 within the experimental setup of a superlattice geometry using DFT+U and hybrid calculations.

Originalsprache | englisch |
---|---|

Aufsatznummer | 115143 |

Fachzeitschrift | Physical Review / B |

Jahrgang | 100 |

Ausgabenummer | 11 |

DOIs | |

Publikationsstatus | Veröffentlicht - 18 Sep 2019 |

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*Physical Review / B*,

*100*(11), [115143]. https://doi.org/10.1103/PhysRevB.100.115143

**Electronic and magnetic state of LaMnO3 epitaxially strained on SrTiO3: Effect of local correlation and nonlocal exchange.** / Banerjee, Hrishit; Janson, Oleg ; Held, Karsten; Saha-Dasgupta, Tanusri.

Publikation: Beitrag in einer Fachzeitschrift › Artikel › Forschung › Begutachtung

*Physical Review / B*, Jg. 100, Nr. 11, 115143. https://doi.org/10.1103/PhysRevB.100.115143

}

TY - JOUR

T1 - Electronic and magnetic state of LaMnO3 epitaxially strained on SrTiO3: Effect of local correlation and nonlocal exchange

AU - Banerjee, Hrishit

AU - Janson, Oleg

AU - Held, Karsten

AU - Saha-Dasgupta, Tanusri

PY - 2019/9/18

Y1 - 2019/9/18

N2 - Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO3/SrTiO3 heterostructures, we calculate the electronic and magnetic state of LaMnO3, coherently matched to a SrTiO3 square substrate within a “strained-bulk” geometry. We employ three different density functional theory based computational approaches: (a) density functional theory (DFT) supplemented with Hubbard U(DFT+U), (b) DFT + dynamical mean-field theory (DMFT), and (c) a hybrid functional treatment of the exchange-correlation functional. While the first two approaches include local correlations and exchange at Mn sites, treated in a static and dynamic manner, respectively, the last one takes into account the effect of nonlocal exchange at all sites. We find in all three approaches that the compressive strain induced by the square substrate of SrTiO3 turns LaMnO3, from an antiferromagnet with sizable orbital polarization, to a ferromagnet with suppressed Jahn-Teller distortion, in agreement with experiment. However, while both DFT+U and DFT+DMFT provide a metallic solution, only the hybrid calculations result in an insulating solution, as observed in experiment. This insulating behavior is found to originate from an electronic charge disproportionation. Our conclusions remain valid when we investigate LaMnO3/SrTiO3 within the experimental setup of a superlattice geometry using DFT+U and hybrid calculations.

AB - Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO3/SrTiO3 heterostructures, we calculate the electronic and magnetic state of LaMnO3, coherently matched to a SrTiO3 square substrate within a “strained-bulk” geometry. We employ three different density functional theory based computational approaches: (a) density functional theory (DFT) supplemented with Hubbard U(DFT+U), (b) DFT + dynamical mean-field theory (DMFT), and (c) a hybrid functional treatment of the exchange-correlation functional. While the first two approaches include local correlations and exchange at Mn sites, treated in a static and dynamic manner, respectively, the last one takes into account the effect of nonlocal exchange at all sites. We find in all three approaches that the compressive strain induced by the square substrate of SrTiO3 turns LaMnO3, from an antiferromagnet with sizable orbital polarization, to a ferromagnet with suppressed Jahn-Teller distortion, in agreement with experiment. However, while both DFT+U and DFT+DMFT provide a metallic solution, only the hybrid calculations result in an insulating solution, as observed in experiment. This insulating behavior is found to originate from an electronic charge disproportionation. Our conclusions remain valid when we investigate LaMnO3/SrTiO3 within the experimental setup of a superlattice geometry using DFT+U and hybrid calculations.

U2 - 10.1103/PhysRevB.100.115143

DO - 10.1103/PhysRevB.100.115143

M3 - Article

VL - 100

JO - Physical Review / B

JF - Physical Review / B

SN - 1098-0121

IS - 11

M1 - 115143

ER -