Decoupling the effects of geometry and nature of strain in LaMnO3: Interplay of dynamic correlations and uniaxial strain driving magnetic phase transitions

Florian P. Lindner, Markus Aichhorn, Hrishit Banerjee*

*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in einer FachzeitschriftArtikelBegutachtung

Abstract

Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO3 employing ab-initio dynamical mean-field theory, and put it in contrast to biaxial strain that occurs in epitaxial systems. Projecting on the low-energy subspace of Mn 3d states, and solving multi-impurity problems, our approach emphasizes on local dynamic correlations at Mn sites. At ambient pressures, LaMnO3 crystallizes in an orthorhombic unit cell, with in-plane lattice constants a<b, and shows an A-type antiferromagnetic ground state. If we apply uniaxial compressive strain such that the in-plane lattice becomes square with lattice constant a, we find a ferromagnetic insulating state. This is in sharp contrast to DFT results using various functionals like PBE, PBE+U, and hybrid functionals like HSE, which all predict a half-metallic ferromagnetic behavior. Interestingly, applying uniaxial tensile strain, such that the in-plane lattice becomes square with the longer lattice constant b, an antiferromagnetic insulating state is observed. We trace back these results to the reduction in Jahn–Teller distortion in the case of compressive strain, favoring a ferromagnetic state. This reduction is absent in the tensile case, and the antiferromagnetic state therefore survives. Our study shows that it is the flavor of the strain (compressive or tensile) which is decisive for the magnitude of Jahn–Teller distortions and, hence, the magnetic state.

Originalspracheenglisch
Aufsatznummer112890
FachzeitschriftComputational Materials Science
Jahrgang237
DOIs
PublikationsstatusVeröffentlicht - 25 März 2024

ASJC Scopus subject areas

  • Allgemeine Computerwissenschaft
  • Allgemeine Chemie
  • Allgemeine Materialwissenschaften
  • Werkstoffmechanik
  • Allgemeine Physik und Astronomie
  • Computational Mathematics

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