First-principles energy band calculation for ZnSb2O6 with trirutile-type structure

Shigenori Matsushima, Takumi Tanizaki, Hiroyuki Nakamura, Moriyasu Nonaka, Masao Arai

研究成果: ジャーナルへの寄稿記事

12 引用 (Scopus)

抄録

The electronic structure of ZnSb2O6 is calculated by using the FLAPW method and the DV-Xα method. The valence band with the width of ca. 10.5 eV is roughly classified into the two bands, where O 2p orbitals are dominant and hybridize with Zn 3d and Sb 5s orbitals. On the other hand, the lower conduction band is mainly constructed from Sb 5s orbitals which have large spatial extent. Therefore, ZnSb2O6 crystal is expected to have large electron mobility with doping carriers.

元の言語英語
ページ(範囲)1010-1011
ページ数2
ジャーナルChemistry Letters
発行部数10
DOI
出版物ステータス出版済み - 1 1 2001

Fingerprint

Electron mobility
Valence bands
Conduction bands
Band structure
Electronic structure
Doping (additives)
Crystals

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

これを引用

First-principles energy band calculation for ZnSb2O6 with trirutile-type structure. / Matsushima, Shigenori; Tanizaki, Takumi; Nakamura, Hiroyuki; Nonaka, Moriyasu; Arai, Masao.

:: Chemistry Letters, 番号 10, 01.01.2001, p. 1010-1011.

研究成果: ジャーナルへの寄稿記事

Matsushima, Shigenori ; Tanizaki, Takumi ; Nakamura, Hiroyuki ; Nonaka, Moriyasu ; Arai, Masao. / First-principles energy band calculation for ZnSb2O6 with trirutile-type structure. :: Chemistry Letters. 2001 ; 番号 10. pp. 1010-1011.
@article{914565a40c4440498bf5ecea03cc3198,
title = "First-principles energy band calculation for ZnSb2O6 with trirutile-type structure",
abstract = "The electronic structure of ZnSb2O6 is calculated by using the FLAPW method and the DV-Xα method. The valence band with the width of ca. 10.5 eV is roughly classified into the two bands, where O 2p orbitals are dominant and hybridize with Zn 3d and Sb 5s orbitals. On the other hand, the lower conduction band is mainly constructed from Sb 5s orbitals which have large spatial extent. Therefore, ZnSb2O6 crystal is expected to have large electron mobility with doping carriers.",
author = "Shigenori Matsushima and Takumi Tanizaki and Hiroyuki Nakamura and Moriyasu Nonaka and Masao Arai",
year = "2001",
month = "1",
day = "1",
doi = "10.1246/cl.2001.1010",
language = "English",
pages = "1010--1011",
journal = "Chemistry Letters",
issn = "0366-7022",
publisher = "The Chemical Society of Japan",
number = "10",

}

TY - JOUR

T1 - First-principles energy band calculation for ZnSb2O6 with trirutile-type structure

AU - Matsushima, Shigenori

AU - Tanizaki, Takumi

AU - Nakamura, Hiroyuki

AU - Nonaka, Moriyasu

AU - Arai, Masao

PY - 2001/1/1

Y1 - 2001/1/1

N2 - The electronic structure of ZnSb2O6 is calculated by using the FLAPW method and the DV-Xα method. The valence band with the width of ca. 10.5 eV is roughly classified into the two bands, where O 2p orbitals are dominant and hybridize with Zn 3d and Sb 5s orbitals. On the other hand, the lower conduction band is mainly constructed from Sb 5s orbitals which have large spatial extent. Therefore, ZnSb2O6 crystal is expected to have large electron mobility with doping carriers.

AB - The electronic structure of ZnSb2O6 is calculated by using the FLAPW method and the DV-Xα method. The valence band with the width of ca. 10.5 eV is roughly classified into the two bands, where O 2p orbitals are dominant and hybridize with Zn 3d and Sb 5s orbitals. On the other hand, the lower conduction band is mainly constructed from Sb 5s orbitals which have large spatial extent. Therefore, ZnSb2O6 crystal is expected to have large electron mobility with doping carriers.

UR - http://www.scopus.com/inward/record.url?scp=0035541316&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035541316&partnerID=8YFLogxK

U2 - 10.1246/cl.2001.1010

DO - 10.1246/cl.2001.1010

M3 - Article

AN - SCOPUS:0035541316

SP - 1010

EP - 1011

JO - Chemistry Letters

JF - Chemistry Letters

SN - 0366-7022

IS - 10

ER -