Electronic properties and chemical bonding in quaternary arsenide oxides LaZnAsO and YZnAsO

被引：24

作者：

Bannikov, V. V. ^{[1
]}

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620041, Russia

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2009年 / 116卷 / 01期

关键词：

Zn-containing quaternary arsenide oxides; Structural; Electronic properties; Chemical bonding; FLAPW-GGA; PNICTIDE OXIDES; 43; K; SUPERCONDUCTIVITY;

D O I：

10.1016/j.matchemphys.2009.02.059

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First principles FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related phases, namely, quaternary arsenide oxides LaZnAsO and YZnAsO. These compounds are found to be direct-transition type semiconductors with the GGA gaps of about 0.65-1.30 eV. The peculiarities of chemical bonding in these phases are investigated and discussed in comparison with quaternary arsenide oxide LaFeAsO-a basic phase for the newly discovered 26-55 K superconductors. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：129 / 133

页数：5

共 23 条

[1]

Bader R. F. W., 1990, ATOMS MOL QUANTUM TH

[2]

Blaha P, 2001, CALCULATING CRYSTAL, V60

[3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[4] Superconductivity at 43 K in SmFeAsO1-xFx [J].

Chen, X. H. ;

Wu, T. ;

Wu, G. ;

Liu, R. H. ;

Chen, H. ;

Fang, D. F. .

NATURE, 2008, 453 (7196) :761-762

[5]

IVANOVSKII AL, 2008, PHYS USPEKHI, V178, P1273

[6] Pnictide oxides:: A new class of high-TC superconductors [J].

Johrendt, Dirk ;

Poettgen, Rainer .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (26) :4782-4784

[7] Iron-based layered superconductor La[O1-xFx]FeAs (x=0.05-0.12) with Tc=26 K [J].

Kamihara, Yoichi ;

Watanabe, Takumi ;

Hirano, Masahiro ;

Hosono, Hideo .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (11) :3296-+

[8] Apparent bipolarity and Seebeck sign inversion in a layered semiconductor: LaZnOP [J].

Kayanuma, Kentaro ;

Hiramatsu, Hidenori ;

Hirano, Masahiro ;

Kawamura, Ryuto ;

Yanagi, Hiroshi ;

Kamiya, Toshio ;

Hosono, Hideo .

PHYSICAL REVIEW B, 2007, 76 (19)

[9] Heteroepitaxial growth of layered semiconductors, LaZnOPn (Pn = P and As) [J].

Kayanuma, Kentaro ;

Kawamura, Ryuto ;

Hiramatsu, Hidenori ;

Yanagi, Hiroshi ;

Hirano, Masahiro ;

Kamiya, Toshio ;

Hosono, Hideo .

THIN SOLID FILMS, 2008, 516 (17) :5800-5804

[10] Electronic structure and properties of the Fermi surface of the superconductor LaOFeP [J].

Lebegue, S. .

PHYSICAL REVIEW B, 2007, 75 (03)

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