Surface reconstructions and modified surface states in La1–xCaxMnO3

Vasudevan, Rama K.; Dixit, Hemant M.; Tselev, Alexander; Qiao, Liang; Meyer, Tricia L.; Cooper, Valentino R.; Baddorf, Arthur P.; Lee, Ho Nyung; Ganesh, Panchapakesan; Kalinin, Sergei V.

doi:10.1103/PhysRevMaterials.2.104418

Title: Surface reconstructions and modified surface states in $L a_{1 - x} C a_{x} Mn O_{3}$

Journal Article · 31 October 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.104418 · OSTI ID:1489604

^[1]; Dixit, Hemant M. ^[2]; Tselev, Alexander ^[3]; Qiao, Liang ^[4]; Meyer, Tricia L. ^[1];

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); GLOBALFOUNDRIES, Malta, NY (United States)
Univ. of Aveiro, Aveiro (Portugal)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); The Univ. of Manchester, Manchester (United Kingdom)

Here, the unique functionalities present at surfaces and interfaces of complex oxides have attracted intense research in the past decade. Yet, the fundamental mechanisms underpinning functionality are often elusive, especially in doped manganites, limiting their implementation in functional electronic devices such as memristors and spin valves. Here, we present a local probe-based study on mixed-terminated La_5/8Ca_3/8MnO₃ (LCMO) films, and reveal surface metallicity in a thin film grown by pulsed-laser deposition. Using first-principles density-functional theory calculations with Hubbard correction that are more accurate to capture effects of correlation in these systems, we show that for Ca-segregated (001) LCMO surfaces the (La,Ca)O-site terminated surfaces are half metallic due to delocalized Mn-d states populating the Fermi level, whereas the MnO₂-site terminated surfaces exhibit a half-metallic or insulating character depending on the type of surface reconstruction. Computations not only explain the current measurements, but also explain other recent surface measurements on LCMO thin films, leading to a coherent picture of how the crucial link between surface segregation and Jahn-Teller couplings in the manganese oxides tune the surface electronic/magnetic structure, thereby pointing to the fine control of transport and magnetism at the conductive oxide surface independent of the bulk.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1489604

Alternate ID(s):: OSTI ID: 1480158

Journal Information:: Physical Review Materials, Vol. 2, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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