Strain-attenuated spin frustration in double perovskite 
Sr2FeOsO6

Paresh Chandra Rout; Udo Schwingenschlögl

doi:10.1103/physrevb.103.024426

Strain-attenuated spin frustration in double perovskite Sr2FeOsO6

Paresh Chandra Rout, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Using density functional theory together with Monte Carlo simulations, we demonstrate that epitaxial strain, both compressive and tensile, attenuates the spin frustration of double perovskite Sr2FeOsO6 to significantly enhance the critical temperature to 310 K, enabling room-temperature applications. We discover under tensile strain a tetragonal (I4/m)-to-monoclinic (P21/n) structural transition concomitant with an antiferromagnetic-to-ferrimagnetic transition. Furthermore, an indirect-to-direct band gap transition is observed with the valence and conduction states localized on different transition metal sublattices, opening a route to efficient electron-hole separation upon photoexcitation.

Original language	English (US)
Journal	Physical Review B
Volume	103
Issue number	2
DOIs	https://doi.org/10.1103/physrevb.103.024426
State	Published - Jan 15 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-02-16
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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title = "Strain-attenuated spin frustration in double perovskite Sr2FeOsO6",

abstract = "Using density functional theory together with Monte Carlo simulations, we demonstrate that epitaxial strain, both compressive and tensile, attenuates the spin frustration of double perovskite Sr2FeOsO6 to significantly enhance the critical temperature to 310 K, enabling room-temperature applications. We discover under tensile strain a tetragonal (I4/m)-to-monoclinic (P21/n) structural transition concomitant with an antiferromagnetic-to-ferrimagnetic transition. Furthermore, an indirect-to-direct band gap transition is observed with the valence and conduction states localized on different transition metal sublattices, opening a route to efficient electron-hole separation upon photoexcitation.",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2021-02-16 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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N2 - Using density functional theory together with Monte Carlo simulations, we demonstrate that epitaxial strain, both compressive and tensile, attenuates the spin frustration of double perovskite Sr2FeOsO6 to significantly enhance the critical temperature to 310 K, enabling room-temperature applications. We discover under tensile strain a tetragonal (I4/m)-to-monoclinic (P21/n) structural transition concomitant with an antiferromagnetic-to-ferrimagnetic transition. Furthermore, an indirect-to-direct band gap transition is observed with the valence and conduction states localized on different transition metal sublattices, opening a route to efficient electron-hole separation upon photoexcitation.

AB - Using density functional theory together with Monte Carlo simulations, we demonstrate that epitaxial strain, both compressive and tensile, attenuates the spin frustration of double perovskite Sr2FeOsO6 to significantly enhance the critical temperature to 310 K, enabling room-temperature applications. We discover under tensile strain a tetragonal (I4/m)-to-monoclinic (P21/n) structural transition concomitant with an antiferromagnetic-to-ferrimagnetic transition. Furthermore, an indirect-to-direct band gap transition is observed with the valence and conduction states localized on different transition metal sublattices, opening a route to efficient electron-hole separation upon photoexcitation.

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Strain-attenuated spin frustration in double perovskite Sr2FeOsO6

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