Theoretical and Experimental Investigations of Mn4+ Site Occupation in CaAl12O19

Musashi Sagayama; Umar Zafari; Mekhrdod Subhoni; Alok M. Srivastava; William W. Beers; William E. Cohen; Mikhail G. Brik; Tomoyuki Yamamoto

doi:10.1149/2162-8777/ac13df

Theoretical and Experimental Investigations of Mn4+ Site Occupation in CaAl12O19

Musashi Sagayama, Umar Zafari, Mekhrdod Subhoni, Alok M. Srivastava, William W. Beers, William E. Cohen, Mikhail G. Brik, Tomoyuki Yamamoto^*

^*この研究の対応する著者

基幹理工学部

研究成果: Article › 査読

5 被引用数 (Scopus)

抄録

The local environment of Mn4+ ions in CaAl12O19 has been studied by electron spin resonance (ESR) measurements and by spinpolarized first principles calculations within a density functional theory to determine the site that is occupied by the Mn4+ ion when substituted for the Al3+ ion in CaAl12O19. There are three crystallographically inequivalent octahedral sites available for the Mn4+ ion in the CaAl12O19 lattice. Crystal field calculations of the Mn4+ energy levels for the preferred site were performed and shown to be in good agreement with the experimental spectroscopic data. ESR measurements confirmed the tetravalent oxidation state of Mn ion and showed that the local environment of the Mn ion was independent of the Mn4+ concentration in CaAl12O19. The ESR measurement also suggested the multiple site occupation by the Mn4+ ion in CaAl12O19. Additionally, the optimum concentration of Mn4+ in CaAl12O19 that produced the brightest phosphor was determined.

本文言語	English
論文番号	076004
ジャーナル	ECS Journal of Solid State Science and Technology
巻	10
号	7
DOI	https://doi.org/10.1149/2162-8777/ac13df
出版ステータス	Published - 2021

ASJC Scopus subject areas

電子材料、光学材料、および磁性材料

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10.1149/2162-8777/ac13df

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title = "Theoretical and Experimental Investigations of Mn4+ Site Occupation in CaAl12O19",

abstract = "The local environment of Mn4+ ions in CaAl12O19 has been studied by electron spin resonance (ESR) measurements and by spinpolarized first principles calculations within a density functional theory to determine the site that is occupied by the Mn4+ ion when substituted for the Al3+ ion in CaAl12O19. There are three crystallographically inequivalent octahedral sites available for the Mn4+ ion in the CaAl12O19 lattice. Crystal field calculations of the Mn4+ energy levels for the preferred site were performed and shown to be in good agreement with the experimental spectroscopic data. ESR measurements confirmed the tetravalent oxidation state of Mn ion and showed that the local environment of the Mn ion was independent of the Mn4+ concentration in CaAl12O19. The ESR measurement also suggested the multiple site occupation by the Mn4+ ion in CaAl12O19. Additionally, the optimum concentration of Mn4+ in CaAl12O19 that produced the brightest phosphor was determined.",

author = "Musashi Sagayama and Umar Zafari and Mekhrdod Subhoni and Srivastava, {Alok M.} and Beers, {William W.} and Cohen, {William E.} and Brik, {Mikhail G.} and Tomoyuki Yamamoto",

note = "Funding Information: MGB also appreciates the supports from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. Publisher Copyright: {\textcopyright} 2021 The Electrochemical Society ({"}ECS{"}). Published on behalf of ECS by IOP Publishing Limited.",

year = "2021",

doi = "10.1149/2162-8777/ac13df",

language = "English",

volume = "10",

journal = "ECS Journal of Solid State Science and Technology",

issn = "2162-8769",

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number = "7",

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T1 - Theoretical and Experimental Investigations of Mn4+ Site Occupation in CaAl12O19

AU - Sagayama, Musashi

AU - Zafari, Umar

AU - Subhoni, Mekhrdod

AU - Srivastava, Alok M.

AU - Beers, William W.

AU - Cohen, William E.

AU - Brik, Mikhail G.

AU - Yamamoto, Tomoyuki

N1 - Funding Information: MGB also appreciates the supports from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. Publisher Copyright: © 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.

PY - 2021

Y1 - 2021

N2 - The local environment of Mn4+ ions in CaAl12O19 has been studied by electron spin resonance (ESR) measurements and by spinpolarized first principles calculations within a density functional theory to determine the site that is occupied by the Mn4+ ion when substituted for the Al3+ ion in CaAl12O19. There are three crystallographically inequivalent octahedral sites available for the Mn4+ ion in the CaAl12O19 lattice. Crystal field calculations of the Mn4+ energy levels for the preferred site were performed and shown to be in good agreement with the experimental spectroscopic data. ESR measurements confirmed the tetravalent oxidation state of Mn ion and showed that the local environment of the Mn ion was independent of the Mn4+ concentration in CaAl12O19. The ESR measurement also suggested the multiple site occupation by the Mn4+ ion in CaAl12O19. Additionally, the optimum concentration of Mn4+ in CaAl12O19 that produced the brightest phosphor was determined.

AB - The local environment of Mn4+ ions in CaAl12O19 has been studied by electron spin resonance (ESR) measurements and by spinpolarized first principles calculations within a density functional theory to determine the site that is occupied by the Mn4+ ion when substituted for the Al3+ ion in CaAl12O19. There are three crystallographically inequivalent octahedral sites available for the Mn4+ ion in the CaAl12O19 lattice. Crystal field calculations of the Mn4+ energy levels for the preferred site were performed and shown to be in good agreement with the experimental spectroscopic data. ESR measurements confirmed the tetravalent oxidation state of Mn ion and showed that the local environment of the Mn ion was independent of the Mn4+ concentration in CaAl12O19. The ESR measurement also suggested the multiple site occupation by the Mn4+ ion in CaAl12O19. Additionally, the optimum concentration of Mn4+ in CaAl12O19 that produced the brightest phosphor was determined.

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Theoretical and Experimental Investigations of Mn4+ Site Occupation in CaAl12O19

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