Stability of copper atoms embedded in sodium-chloride crystals

Miou Furuya; Soh Ishii; Yoshio Takahashi; Shin Ichiro Nagasaka; Takehisa Yoshinari; Yoshiyuki Kawazoe; Kaoru Ohno

doi:10.2320/matertrans.45.1450

Stability of copper atoms embedded in sodium-chloride crystals

Miou Furuya, Soh Ishii, Yoshio Takahashi, Shin Ichiro Nagasaka, Takehisa Yoshinari, Yoshiyuki Kawazoe, Kaoru Ohno

New Industry Creation Hatchery Center (NICHe)

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

3 Citations (Scopus)

Abstract

Because it has been pointed out by Nagasaka et al. that the optical absorption spectrum of copper atoms embedded in alkali-chloride crystals may depend on the position of the copper atoms, we calculate the relation between the optimal position and the total energy of copper atom embedded in NaCl crystal by means of the first-principles pseudopotential plane-wave-expansion method. These results shows that most stable position of embedded Cu ⁺ ion in these alkali halide system are not the substitutional on-center site but off-center site along (111) axis.

Original language	English
Pages (from-to)	1450-1451
Number of pages	2
Journal	Materials Transactions
Volume	45
Issue number	5
DOIs	https://doi.org/10.2320/matertrans.45.1450
Publication status	Published - 2004 May

Keywords

First-principles method
Ligand field
Optimal position

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.2320/matertrans.45.1450

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title = "Stability of copper atoms embedded in sodium-chloride crystals",

abstract = "Because it has been pointed out by Nagasaka et al. that the optical absorption spectrum of copper atoms embedded in alkali-chloride crystals may depend on the position of the copper atoms, we calculate the relation between the optimal position and the total energy of copper atom embedded in NaCl crystal by means of the first-principles pseudopotential plane-wave-expansion method. These results shows that most stable position of embedded Cu + ion in these alkali halide system are not the substitutional on-center site but off-center site along (111) axis.",

keywords = "First-principles method, Ligand field, Optimal position",

author = "Miou Furuya and Soh Ishii and Yoshio Takahashi and Nagasaka, {Shin Ichiro} and Takehisa Yoshinari and Yoshiyuki Kawazoe and Kaoru Ohno",

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doi = "10.2320/matertrans.45.1450",

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T1 - Stability of copper atoms embedded in sodium-chloride crystals

AU - Furuya, Miou

AU - Ishii, Soh

AU - Takahashi, Yoshio

AU - Nagasaka, Shin Ichiro

AU - Yoshinari, Takehisa

AU - Kawazoe, Yoshiyuki

AU - Ohno, Kaoru

PY - 2004/5

Y1 - 2004/5

N2 - Because it has been pointed out by Nagasaka et al. that the optical absorption spectrum of copper atoms embedded in alkali-chloride crystals may depend on the position of the copper atoms, we calculate the relation between the optimal position and the total energy of copper atom embedded in NaCl crystal by means of the first-principles pseudopotential plane-wave-expansion method. These results shows that most stable position of embedded Cu + ion in these alkali halide system are not the substitutional on-center site but off-center site along (111) axis.

AB - Because it has been pointed out by Nagasaka et al. that the optical absorption spectrum of copper atoms embedded in alkali-chloride crystals may depend on the position of the copper atoms, we calculate the relation between the optimal position and the total energy of copper atom embedded in NaCl crystal by means of the first-principles pseudopotential plane-wave-expansion method. These results shows that most stable position of embedded Cu + ion in these alkali halide system are not the substitutional on-center site but off-center site along (111) axis.

KW - First-principles method

KW - Ligand field

KW - Optimal position

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JO - Materials Transactions

JF - Materials Transactions

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Stability of copper atoms embedded in sodium-chloride crystals

Abstract

Keywords

ASJC Scopus subject areas

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