@article{420fed0a0cc246b98b7a3e3e836e246a,
title = "Searching for a route to synthesize in situ epitaxial Pr2Ir2O7 thin films with thermodynamic methods",
abstract = "In situ growth of pyrochlore iridate thin films has been a long-standing challenge due to the low reactivity of Ir at low temperatures and the vaporization of volatile gas species such as IrO3(g) and IrO2(g) at high temperatures and high PO2. To address this challenge, we combine thermodynamic analysis of the Pr-Ir-O2 system with experimental results from the conventional physical vapor deposition (PVD) technique of co-sputtering. Our results indicate that only high growth temperatures yield films with crystallinity sufficient for utilizing and tailoring the desired topological electronic properties and the in situ synthesis of Pr2Ir2O7 thin films is fettered by the inability to grow with PO2 on the order of 10 Torr at high temperatures, a limitation inherent to the PVD process. Thus, we suggest techniques capable of supplying high partial pressure of key species during deposition, in particular chemical vapor deposition (CVD), as a route to synthesis of Pr2Ir2O7.",
author = "Lu Guo and Shang, {Shun Li} and Neil Campbell and Evans, {Paul G.} and Mark Rzchowski and Liu, {Zi Kui} and Eom, {Chang Beom}",
note = "Funding Information: Synthesis of thin films at the University of Wisconsin-Madison was supported by NSF through the University of Wisconsin Materials Research Science and Engineering Center (DMR-1720415), the Gordon and Betty Moore Foundation{\textquoteright}s EPiQS Initiative, grant GBMF9065 to C.B.E., and Vannevar Bush Faculty Fellowship (N00014-20-1-2844). Thin-film characterizations at the University of Wisconsin-Madison was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under award number DEFG02-06ER46327. S.L.S. and Z.K.L. acknowledge partial financial support from the National Science Foundation (NSF) through Grant number CMMI-1825538 and the Dorothy Pate Enright Professorship. First-principles calculations were carried out partially on the ACI clusters at the Pennsylvania State University, partially on the resources of the National Energy Research Scientific Computing Center (NERSC) supported by the U.S. Department of Energy Office of Science User Facility operated under Contract number DE-AC02-05CH11231, and partially on the resources of the Extreme Science and Engineering Discovery Environment (XSEDE) supported by National Science Foundation with Grant number ACI-1548562. We thank T. Nan, A. Edgeton, J.W. Lee, and Y. Yao for helpful discussion. Publisher Copyright: {\textcopyright} 2021, The Author(s).",
year = "2021",
month = dec,
doi = "10.1038/s41524-021-00610-9",
language = "English (US)",
volume = "7",
journal = "npj Computational Materials",
issn = "2057-3960",
publisher = "Nature Publishing Group",
number = "1",
}