Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides

Hwanhui Yun; Dominique Gautreau; K. Andre Mkhoyan; Turan Birol

doi:10.1103/PhysRevMaterials.6.104608

Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides

Hwanhui Yun, Dominique Gautreau, K. Andre Mkhoyan, Turan Birol

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

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Abstract

Ruddlesden-Popper (RP) oxides (An+1BnO3n+1) comprised of perovskite (ABO3)n slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes an accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of n=1 RP Sr2SnO4, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives Sr2SnO4 into a regime with wider band gap and lower electron effective mass.

Original language	English (US)
Article number	104608
Journal	Physical Review Materials
Volume	6
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevMaterials.6.104608
State	Published - Oct 2022

Bibliographical note

Funding Information:
This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award No. DMR-2011401. T.B. and H.Y. were partially funded by the Office of Naval Research Grant N00014-20-1-2361. The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota, Minnesota, USA for providing computational resources that contributed to the research results reported within this paper.

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© 2022 American Physical Society.

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abstract = "Ruddlesden-Popper (RP) oxides (An+1BnO3n+1) comprised of perovskite (ABO3)n slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes an accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of n=1 RP Sr2SnO4, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives Sr2SnO4 into a regime with wider band gap and lower electron effective mass.",

author = "Hwanhui Yun and Dominique Gautreau and Mkhoyan, {K. Andre} and Turan Birol",

note = "Funding Information: This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award No. DMR-2011401. T.B. and H.Y. were partially funded by the Office of Naval Research Grant N00014-20-1-2361. The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota, Minnesota, USA for providing computational resources that contributed to the research results reported within this paper. Publisher Copyright: {\textcopyright} 2022 American Physical Society.",

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doi = "10.1103/PhysRevMaterials.6.104608",

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AU - Birol, Turan

N1 - Funding Information: This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award No. DMR-2011401. T.B. and H.Y. were partially funded by the Office of Naval Research Grant N00014-20-1-2361. The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota, Minnesota, USA for providing computational resources that contributed to the research results reported within this paper. Publisher Copyright: © 2022 American Physical Society.

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N2 - Ruddlesden-Popper (RP) oxides (An+1BnO3n+1) comprised of perovskite (ABO3)n slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes an accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of n=1 RP Sr2SnO4, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives Sr2SnO4 into a regime with wider band gap and lower electron effective mass.

AB - Ruddlesden-Popper (RP) oxides (An+1BnO3n+1) comprised of perovskite (ABO3)n slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes an accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of n=1 RP Sr2SnO4, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives Sr2SnO4 into a regime with wider band gap and lower electron effective mass.

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Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides

Abstract

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IRG-1: Ionic Control of Materials

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Strain effect on the ground-state crystal structure of Sr2SnO4 Ruddlesden-Popper oxides

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Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides

Abstract

Bibliographical note

MRSEC Support

Publisher link

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IRG-1: Ionic Control of Materials

University of Minnesota Materials Research Science and Engineering Center (DMR-2011401)

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Strain effect on the ground-state crystal structure of Sr2SnO4 Ruddlesden-Popper oxides

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