采用基于密度泛函理论的第一性原理方法对ZnAl2O4的能带结构、态密度、布居分布及光学性质进行了理论计算.结果表明:ZnAl2O4为直接带隙半导体,能带宽度为3.91 eV；价带主要由O2p态和Zn3d态构成,导带主要由Al3s,3p态构成；ZnAl2O4为离子和共价兼有的化合物；并利用计算的能带结构和态密度分析了ZnAl2O4材料的复介电函数,光电导率,折射率以及消光系数等光学性质.且静态介电函数ε1(0)=3.35,静态折射率n0 =1.83.
参考文献
| [1] | M. Zawadzki;J. Wrzyszcz .Hydrothermal synthesis of nanoporous zinc aluminate with high surface area[J].Materials Research Bulletin: An International Journal Reporting Research on Crystal Growth and Materials Preparation and Characterization,2000(1):109-114. |
| [2] | W.Strek;P.Deren .Emission properties of nanostructured Eu~(3+) doped zinc aluminate spinels[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2000(0):456-458. |
| [3] | 向勇,谢道华.尖晶石结构功能材料的新进展[J].磁性材料及器件,2001(03):21-25,46. |
| [4] | López-Moreno, S.;Rodríguez-Hernández, P.;Mu?oz, A.;Romero, A.H.;Manjón, F.J.;Errandonea, D.;Rusu, E.;Ursaki, V.V. .Lattice dynamics of ZnAl2O4 and ZnGa 2O4 under high pressure[J].Annalen der Physik,2011(1/2):157-167. |
| [5] | Reichmann HJ;Jacobsen SD .Sound velocities and elastic constants of ZnAl2O4 spinel and implications for spinel-elasticity systematics[J].The American mineralogist,2006(7):1049-1054. |
| [6] | D. Gosset;D. Simeone;M. Dutheil .Structural evolutions of spinels under ions irradiations[J].Journal of the European Ceramic Society,2005(12):2677-2681. |
| [7] | Sampath SK.;Cordaro JF. .Optical properties of zinc aluminate, zinc gallate, and zinc aluminogallate spinels[J].Journal of the American Ceramic Society,1998(3):649-654. |
| [8] | Zhang Liang,Ji Guang-Fu,Zhao Feng,Gong Zi-Zheng.First-principles study of the structural, mechanical and electronic properties of ZnX204 (X=Al, Cr and Ga)[J].中国物理B（英文版）,2011(04):408-414. |
| [9] | F. Zerarga;A. Bouhemadou;R. Khenata .Structural, electronic and optical properties of spinel oxides ZnAl_2O_4, ZnGa_2O_4 and ZnIn_2O_4[J].Solid state sciences,2011(8):1638-1648. |
| [10] | D. Levy;A. Pavese;A. Sani;V. Pischedda .Structure and compressibility of synthetic ZnAl_2O_4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction[J].Physics and chemistry of minerals,2001(9):612-618. |
| [11] | 冯现徉,王培吉,张昌文,逯瑶,蒋雷,张国莲.In掺杂ZnO光学性质的第一性原理研究[J].人工晶体学报,2011(02):517-521. |
| [12] | 李旭珍,谢泉,陈茜,赵凤娟,崔冬萌.OsSi_2电子结构和光学性质的研究[J].物理学报,2010(03):2016-2021. |
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