Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta 2O5

Yong Yang; Osamu Sugino; Yoshiyuki Kawazoe

doi:10.1016/j.ssc.2014.06.021

Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta ₂O₅

Yong Yang, Osamu Sugino, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

9 Citations (Scopus)

Abstract

The lattice relaxation in oxygen-deficient Ta₂O₅ is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 Å from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.

Original language	English
Pages (from-to)	16-20
Number of pages	5
Journal	Solid State Communications
Volume	195
DOIs	https://doi.org/10.1016/j.ssc.2014.06.021
Publication status	Published - 2014 Oct

Keywords

A. Defects
D. Electronic Structures
D. Lattice Relaxation

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10.1016/j.ssc.2014.06.021

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title = "Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta 2O5 ",

abstract = "The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 {\AA} from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.",

keywords = "A. Defects, D. Electronic Structures, D. Lattice Relaxation",

author = "Yong Yang and Osamu Sugino and Yoshiyuki Kawazoe",

note = "Funding Information: This work is partly supported by the Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN) at National Institute for Materials Science. The first-principles simulations are performed using the supercomputers of NIMS, of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, of the Institute for Materials Research, Tohoku University. ",

year = "2014",

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doi = "10.1016/j.ssc.2014.06.021",

language = "English",

volume = "195",

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journal = "Solid State Communications",

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TY - JOUR

T1 - Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta 2O5

AU - Yang, Yong

AU - Sugino, Osamu

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: This work is partly supported by the Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN) at National Institute for Materials Science. The first-principles simulations are performed using the supercomputers of NIMS, of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, of the Institute for Materials Research, Tohoku University.

PY - 2014/10

Y1 - 2014/10

N2 - The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 Å from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.

AB - The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 Å from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.

KW - A. Defects

KW - D. Electronic Structures

KW - D. Lattice Relaxation

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U2 - 10.1016/j.ssc.2014.06.021

DO - 10.1016/j.ssc.2014.06.021

M3 - Article

AN - SCOPUS:84904581021

SN - 0038-1098

VL - 195

SP - 16

EP - 20

JO - Solid State Communications

JF - Solid State Communications

ER -

Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta ₂O₅

Abstract

Keywords

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