Band structure calculations on the monoclinic bulk and nano-SrAl2O4 crystals

被引：39

作者：

Fu, ZL

Zhou, SH

Pan, TQ

Zhang, SY ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, Grad Sch, Lab Rare Earth Chem & Phys, Changchun 130022, Peoples R China

[2] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2005年 / 178卷 / 01期

关键词：

electronic structure; nano-SrAl2O4; crystal; lattice parameters;

D O I：

10.1016/j.jssc.2004.11.032

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of SrAl2O4 is calculated by density functional method and exchange and correlation have been treated by the generalized gradient approximation within the scheme due to Perdew Burke-Ernzerhof. The bond length and bond covalency are also calculated by chemical bond method. Compared with the SrAl2O4 bulk crystal, the bond covalency of nanocrystal has an increasing trend; its band gap also is wider; the bond lengths of SrAl2O4 nanocrystal become shorter, which is responsible for the change of the covalency and band gap. (C) 2004 Elsevier Inc. All rights reserved.

引用

页码：230 / 233

页数：4

共 12 条

[1] Semiconductor clusters, nanocrystals, and quantum dots [J].

Alivisatos, AP .

SCIENCE, 1996, 271 (5251) :933-937

[2] DOPED NANOCRYSTALS OF SEMICONDUCTORS - A NEW CLASS OF LUMINESCENT MATERIALS [J].

BHARGAVA, RN ;

GALLAGHER, D ;

WELKER, T .

JOURNAL OF LUMINESCENCE, 1994, 60-1 :275-280

[3] Doped nanocrystalline materials - Physics and applications [J].

Bhargava, RN .

JOURNAL OF LUMINESCENCE, 1996, 70 :85-94

[4]

Heath JR, 1998, CHEM SOC REV, V27, P65

[5] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[6]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[7] COMPOUND FORMATION MEO-M2O3 .4. STRUCTURE OF MONOCLINIC SRAL2O4 [J].

SCHULZE, AR ;

MULLERBUSCHBAUM, H .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1981, 475 (04) :205-210

[8] First-principles simulation: ideas, illustrations and the CASTEP code [J].

Segall, MD ;

Lindan, PJD ;

Probert, MJ ;

Pickard, CJ ;

Hasnip, PJ ;

Clark, SJ ;

Payne, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2717-2744

[9] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

[10]

WELLER H, 1993, ANGEW CHEM, V105, P43

← 1 2 →