Site preference of cation vacancies in Mn-doped Ga2O3 with defective spinel structure

Hiroyuki Hayashi; Rong Huang; Fumiyasu Oba; Tsukasa Hirayama; Isao Tanaka

doi:10.1063/1.4770363

Site preference of cation vacancies in Mn-doped Ga₂O₃ with defective spinel structure

Hiroyuki Hayashi, Rong Huang, Fumiyasu Oba, Tsukasa Hirayama, Isao Tanaka

School of Physics and Electronic Science

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

14 Scopus citations

Abstract

A strong site preference of intrinsic cation vacancies in Mn-doped Ga ₂O₃ with a defective spinel structure is revealed using a combination of high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and first-principles calculations. The intensity profile analysis of HAADF-STEM images clearly indicates that the cation vacancies prefer the octahedral sites. Systematic first-principles calculations for 698 atomic configurations suggest that the Mn ions and cation vacancies are energetically favorable at the tetrahedral and octahedral sites, respectively. The site preference of the cation vacancies is found to correlate with the electrostatic energy.

Original language	English
Article number	241906
Journal	Applied Physics Letters
Volume	101
Issue number	24
DOIs	https://doi.org/10.1063/1.4770363
State	Published - 10 Dec 2012

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title = "Site preference of cation vacancies in Mn-doped Ga2O3 with defective spinel structure",

abstract = "A strong site preference of intrinsic cation vacancies in Mn-doped Ga 2O3 with a defective spinel structure is revealed using a combination of high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and first-principles calculations. The intensity profile analysis of HAADF-STEM images clearly indicates that the cation vacancies prefer the octahedral sites. Systematic first-principles calculations for 698 atomic configurations suggest that the Mn ions and cation vacancies are energetically favorable at the tetrahedral and octahedral sites, respectively. The site preference of the cation vacancies is found to correlate with the electrostatic energy.",

author = "Hiroyuki Hayashi and Rong Huang and Fumiyasu Oba and Tsukasa Hirayama and Isao Tanaka",

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volume = "101",

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T1 - Site preference of cation vacancies in Mn-doped Ga2O3 with defective spinel structure

AU - Hayashi, Hiroyuki

AU - Huang, Rong

AU - Oba, Fumiyasu

AU - Hirayama, Tsukasa

AU - Tanaka, Isao

PY - 2012/12/10

Y1 - 2012/12/10

N2 - A strong site preference of intrinsic cation vacancies in Mn-doped Ga 2O3 with a defective spinel structure is revealed using a combination of high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and first-principles calculations. The intensity profile analysis of HAADF-STEM images clearly indicates that the cation vacancies prefer the octahedral sites. Systematic first-principles calculations for 698 atomic configurations suggest that the Mn ions and cation vacancies are energetically favorable at the tetrahedral and octahedral sites, respectively. The site preference of the cation vacancies is found to correlate with the electrostatic energy.

AB - A strong site preference of intrinsic cation vacancies in Mn-doped Ga 2O3 with a defective spinel structure is revealed using a combination of high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and first-principles calculations. The intensity profile analysis of HAADF-STEM images clearly indicates that the cation vacancies prefer the octahedral sites. Systematic first-principles calculations for 698 atomic configurations suggest that the Mn ions and cation vacancies are energetically favorable at the tetrahedral and octahedral sites, respectively. The site preference of the cation vacancies is found to correlate with the electrostatic energy.

UR - https://www.scopus.com/pages/publications/84871293343

U2 - 10.1063/1.4770363

DO - 10.1063/1.4770363

M3 - 文章

AN - SCOPUS:84871293343

SN - 0003-6951

VL - 101

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 24

M1 - 241906

ER -

Site preference of cation vacancies in Mn-doped Ga₂O₃ with defective spinel structure

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