Unintended consequence of topochemical reduction of SrFe O 3 to SrFe O 2 : Design of infinite layered oxides

Ferreira, Timothy; Acharya, Shree Ram; Li, Ying Wai; Parker, David S.; Sefat, Athena S.; Cooper, Valentino R.

doi:10.1103/PhysRevMaterials.5.123401

Title: Unintended consequence of topochemical reduction of $SrFe O_{3}$ to $SrFe O_{2}$ : Design of infinite layered oxides

Journal Article · Wed Dec 29 00:00:00 EST 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.5.123401· OSTI ID:1837704

Ferreira, Timothy;

;

; Parker, David S.; Sefat, Athena S.;

The infinite layer structure type has been known to host high-temperature superconductivity since the discovery of ${Ca}_{0.86} {Sr}_{0.14} {CuO}_{2}$ , yet little progress has been made to synthesize many analogs. Here, using ${SrFeO}_{x}$ as a prototype system, we explore the thermodynamic obstacles behind the scarcity of $3 d$ elements adopting the infinite layer structure type. In this context, synthetic considerations to achieve the $A B O_{3}$ to $A B O_{2}$ transformation are discussed. Specifically, we demonstrate that the conventionally reported topochemical reduction can result in hydride incorporation into $SrFe O_{2}$ , causing a decrease in the magnetic ordering temperature of the infinite layered oxide. First-principles simulations further confirm that the incorporation of H is necessary for stabilizing the $SrFe O_{2}$ phase by decreasing the thermodynamic cost of individual steps required to transform $SrFe O_{3}$ into $SrFe O_{2}$ , and is the driving factor behind the changes in magnetic exchange interactions that ultimately change the Néel temperature ( $T_{N}$ ). Additionally, inspired by recent reports of superconductivity in another low-dimensional oxide ${Nd}_{0.8} {Sr}_{0.2} {NiO}_{2}$ , ${Sr}_{0.95} {Nd}_{0.05} {FeO}_{2}$ was synthesized via a more traditional topochemical reduction procedure. Both physical characterization and accompanying density-functional theory calculations show that this $A$ -site doping can have similar effects on $A {FeO}_{2}$ stability and magnetic ordering temperatures as with the incorporation of hydrogen. Ultimately, these results suggest that charge doping either through the incorporation of H or $A$ -site substitution may be fruitful routes in tuning stability and magnetic properties, with direct consequences on superconducting behavior.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 20210662ECR; 89233218CNA000001; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1837704

Alternate ID(s):: OSTI ID: 1837866; OSTI ID: 1844160

Report Number(s):: LA-UR-21-27840; PRMHAR; 123401

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Vol. 5 Journal Issue: 12; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Unintended consequence of topochemical reduction of SrFe O 3 to SrFe O 2 : Design of infinite layered oxides

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Title: Unintended consequence of topochemical reduction of $SrFe O_{3}$ to $SrFe O_{2}$ : Design of infinite layered oxides