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

被引：38
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
收藏
页码：230 / 233
页数：4
相关论文
共 12 条
  • [1] Semiconductor clusters, nanocrystals, and quantum dots
    Alivisatos, AP
    [J]. SCIENCE, 1996, 271 (5251) : 933 - 937
  • [2] DOPED NANOCRYSTALS OF SEMICONDUCTORS - A NEW CLASS OF LUMINESCENT MATERIALS
    BHARGAVA, RN
    GALLAGHER, D
    WELKER, T
    [J]. JOURNAL OF LUMINESCENCE, 1994, 60-1 : 275 - 280
  • [3] Doped nanocrystalline materials - Physics and applications
    Bhargava, RN
    [J]. JOURNAL OF LUMINESCENCE, 1996, 70 : 85 - 94
  • [4] Heath JR, 1998, CHEM SOC REV, V27, P65
  • [5] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
    CHADI, DJ
    [J]. 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
    SCHULZE, AR
    MULLERBUSCHBAUM, H
    [J]. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1981, 475 (04): : 205 - 210
  • [8] First-principles simulation: ideas, illustrations and the CASTEP code
    Segall, MD
    Lindan, PJD
    Probert, MJ
    Pickard, CJ
    Hasnip, PJ
    Clark, SJ
    Payne, MC
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) : 2717 - 2744
  • [9] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM
    VANDERBILT, D
    [J]. PHYSICAL REVIEW B, 1990, 41 (11): : 7892 - 7895
  • [10] WELLER H, 1993, ANGEW CHEM, V105, P43
12