Theoretical investigation of Fe substitution for Mn in complex hydride YMn 2H 6

Shigeyuki Takagi; Kazutoshi Miwa; Tamio Ikeshoji; Motoaki Matsuo; Mika Kano; Shin Ichi Orimo

doi:10.1063/1.3675913

Theoretical investigation of Fe substitution for Mn in complex hydride YMn ₂H ₆

Shigeyuki Takagi, Kazutoshi Miwa, Tamio Ikeshoji, Motoaki Matsuo, Mika Kano, Shin Ichi Orimo

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

11 Citations (Scopus)

Abstract

Complex hydride YMn ₂H ₆ with a space group Fm3m has two sorts of Mn, in which one presents as a divalent cation Mn ²⁺ on the 8c site and the other forms a complex anion [MnH ₆] ^5- on the 4a site. We investigate the stabilities of Fe substitutions for a part of Mn atoms on either the site using first-principles calculations. Our results reveal that an Fe atom prefers the 4a occupation, and the origin of this site preference can be understood by the balance of two competing energy gains brought by the 3d bands for either the 4a or 8c site substituted Fe.

Original language	English
Article number	021908
Journal	Applied Physics Letters
Volume	100
Issue number	2
DOIs	https://doi.org/10.1063/1.3675913
Publication status	Published - 2012 Jan 9

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abstract = "Complex hydride YMn 2H 6 with a space group Fm3m has two sorts of Mn, in which one presents as a divalent cation Mn 2+ on the 8c site and the other forms a complex anion [MnH 6] 5- on the 4a site. We investigate the stabilities of Fe substitutions for a part of Mn atoms on either the site using first-principles calculations. Our results reveal that an Fe atom prefers the 4a occupation, and the origin of this site preference can be understood by the balance of two competing energy gains brought by the 3d bands for either the 4a or 8c site substituted Fe.",

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T1 - Theoretical investigation of Fe substitution for Mn in complex hydride YMn 2H 6

AU - Takagi, Shigeyuki

AU - Miwa, Kazutoshi

AU - Ikeshoji, Tamio

AU - Matsuo, Motoaki

AU - Kano, Mika

AU - Orimo, Shin Ichi

PY - 2012/1/9

Y1 - 2012/1/9

N2 - Complex hydride YMn 2H 6 with a space group Fm3m has two sorts of Mn, in which one presents as a divalent cation Mn 2+ on the 8c site and the other forms a complex anion [MnH 6] 5- on the 4a site. We investigate the stabilities of Fe substitutions for a part of Mn atoms on either the site using first-principles calculations. Our results reveal that an Fe atom prefers the 4a occupation, and the origin of this site preference can be understood by the balance of two competing energy gains brought by the 3d bands for either the 4a or 8c site substituted Fe.

AB - Complex hydride YMn 2H 6 with a space group Fm3m has two sorts of Mn, in which one presents as a divalent cation Mn 2+ on the 8c site and the other forms a complex anion [MnH 6] 5- on the 4a site. We investigate the stabilities of Fe substitutions for a part of Mn atoms on either the site using first-principles calculations. Our results reveal that an Fe atom prefers the 4a occupation, and the origin of this site preference can be understood by the balance of two competing energy gains brought by the 3d bands for either the 4a or 8c site substituted Fe.

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Theoretical investigation of Fe substitution for Mn in complex hydride YMn ₂H ₆

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