Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co)

Wang Hay Kan; Pengcheng Dong; Jong Seong Bae; Stefan Adams; Venkataraman Thangadurai

doi:10.1016/j.ssi.2016.03.022

Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba₂Ca_0.67M_0.33NbO₆ _{- δ} (M=Mn, Fe, Co)

Wang Hay Kan, Pengcheng Dong, Jong Seong Bae, Stefan Adams, Venkataraman Thangadurai^*

^*Corresponding author for this work

School of Chemistry

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

Abstract

Here, we report the valence of transition metals at surface, magnetic ordering and oxide-ion transport pathway of the double perovskite-type Ba₂Ca_0.67M_0.33NbO₆ _{- δ} (M=Mn, Fe, Co). In-situ X-ray photoelectron spectroscopy (XPS) reveals that the surface valences for Mn and Co-doped Ba₂Ca_0.67M_0.33NbO₆ _{- δ} are 2.5 + and 2 +, respectively at 700°C. All the Ba₂Ca_0.67M_0.33NbO₆ _{- δ} samples are paramagnetic with no long-range cooperative interaction between individual spins. Bond valence sum (BVS) map and molecular dynamics (MD) reveal that the oxide ion migration pathways are isotropic in all investigated Ba₂Ca_0.67M_0.33NbO₆ _{- δ}. In particular, MD simulations (≥ 800 K) show a long-range oxide ion transport with an activation energy of 0.69 eV for Ba₂Ca_0.67Co_0.33NbO_{6 - δ}.

Original language	English
Pages (from-to)	90-97
Number of pages	8
Journal	Solid State Ionics
Volume	290
DOIs	https://doi.org/10.1016/j.ssi.2016.03.022
Publication status	Published - 1 Jul 2016

Keywords

Bond valence sum map
Defect chemistry
In-situ X-ray photoelectron spectroscopy
Perovskite

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title = "Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co)",

abstract = "Here, we report the valence of transition metals at surface, magnetic ordering and oxide-ion transport pathway of the double perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co). In-situ X-ray photoelectron spectroscopy (XPS) reveals that the surface valences for Mn and Co-doped Ba2Ca0.67M0.33NbO6 - δ are 2.5 + and 2 +, respectively at 700°C. All the Ba2Ca0.67M0.33NbO6 - δ samples are paramagnetic with no long-range cooperative interaction between individual spins. Bond valence sum (BVS) map and molecular dynamics (MD) reveal that the oxide ion migration pathways are isotropic in all investigated Ba2Ca0.67M0.33NbO6 - δ. In particular, MD simulations (≥ 800 K) show a long-range oxide ion transport with an activation energy of 0.69 eV for Ba2Ca0.67Co0.33NbO6 - δ.",

keywords = "Bond valence sum map, Defect chemistry, In-situ X-ray photoelectron spectroscopy, Perovskite",

author = "Kan, \{Wang Hay\} and Pengcheng Dong and Bae, \{Jong Seong\} and Stefan Adams and Venkataraman Thangadurai",

year = "2016",

month = jul,

day = "1",

doi = "10.1016/j.ssi.2016.03.022",

language = "English",

volume = "290",

pages = "90--97",

journal = "Solid State Ionics",

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TY - JOUR

T1 - Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co)

AU - Kan, Wang Hay

AU - Dong, Pengcheng

AU - Bae, Jong Seong

AU - Adams, Stefan

AU - Thangadurai, Venkataraman

PY - 2016/7/1

Y1 - 2016/7/1

N2 - Here, we report the valence of transition metals at surface, magnetic ordering and oxide-ion transport pathway of the double perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co). In-situ X-ray photoelectron spectroscopy (XPS) reveals that the surface valences for Mn and Co-doped Ba2Ca0.67M0.33NbO6 - δ are 2.5 + and 2 +, respectively at 700°C. All the Ba2Ca0.67M0.33NbO6 - δ samples are paramagnetic with no long-range cooperative interaction between individual spins. Bond valence sum (BVS) map and molecular dynamics (MD) reveal that the oxide ion migration pathways are isotropic in all investigated Ba2Ca0.67M0.33NbO6 - δ. In particular, MD simulations (≥ 800 K) show a long-range oxide ion transport with an activation energy of 0.69 eV for Ba2Ca0.67Co0.33NbO6 - δ.

AB - Here, we report the valence of transition metals at surface, magnetic ordering and oxide-ion transport pathway of the double perovskite-type Ba2Ca0.67M0.33NbO6 - δ (M=Mn, Fe, Co). In-situ X-ray photoelectron spectroscopy (XPS) reveals that the surface valences for Mn and Co-doped Ba2Ca0.67M0.33NbO6 - δ are 2.5 + and 2 +, respectively at 700°C. All the Ba2Ca0.67M0.33NbO6 - δ samples are paramagnetic with no long-range cooperative interaction between individual spins. Bond valence sum (BVS) map and molecular dynamics (MD) reveal that the oxide ion migration pathways are isotropic in all investigated Ba2Ca0.67M0.33NbO6 - δ. In particular, MD simulations (≥ 800 K) show a long-range oxide ion transport with an activation energy of 0.69 eV for Ba2Ca0.67Co0.33NbO6 - δ.

KW - Bond valence sum map

KW - Defect chemistry

KW - In-situ X-ray photoelectron spectroscopy

KW - Perovskite

UR - https://www.scopus.com/pages/publications/84964247523

U2 - 10.1016/j.ssi.2016.03.022

DO - 10.1016/j.ssi.2016.03.022

M3 - Article

AN - SCOPUS:84964247523

SN - 0167-2738

VL - 290

SP - 90

EP - 97

JO - Solid State Ionics

JF - Solid State Ionics

ER -

Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba₂Ca_0.67M_0.33NbO₆ _{- δ} (M=Mn, Fe, Co)

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