应用嵌入分子团簇的相对论密度泛函理论和离散变分(DVM)计算程序,对Na、Bi两种不同占位状态钨酸铋钠晶体的电子结构进行了理论计算.经计算,(Bi4Na4W5O20)6+团簇的禁带宽度为4.1eV,与实际晶体的禁带宽度相符;导带底主要是W5d轨道与Bi6p1/2轨道,而价带顶则主要由O2p轨道组成;Bi轨道能级受Na、Bi离子占位因素影响较大.
参考文献
| [1] | Baryshevsky V G;Korzhik M V;Kachanov V A 等.Single Crystals of Tungsten Compounds as Promising Materials for the Total Absorption Detectors of the e. m. Calorimeters[J].Nuclear Instruments and Methods in Physics Research,1992,A322:231-234. |
| [2] | Shi HS.;Shen DZ.;Zhang HB.;Chen JM.;Ren GH. .Growth and properties of Gd : NBW crystal[J].Journal of Crystal Growth,2002(1/2):73-76. |
| [3] | Volkov V.;Zaldo C. .Czochralski pulling of scheelite-type NaBi(WO4)(2) single crystals[J].Journal of Crystal Growth,1999(1/2):60-64. |
| [4] | Hongsheng Shi;Dingzhong Shen;Guohao Ren .Growth of NaBi(WO_4)_2 crystal by modified-Bridgman method[J].Journal of Crystal Growth,2002(3/4):459-462. |
| [5] | Kohn W;Sham L J et al.Self-consistent Equations Including Exchange and Correlation Effects[J].Physical Review,1965,140:1133-1138. |
| [6] | 肖慎修.密度泛函理论的离散变分方法在化学和材料物理学中的应用[M].北京:科学出版社,1998:15-36. |
| [7] | HANUZA J;Vander Mass J H et al.Vibrational Properties of Double Tungstates of the M Ⅰ MⅡ(WO4)2 Family( MⅠ= Li,Na,K;MⅢ = Bi,Cr)[J].Journal of Solid State Chemistry,1995,117:177-188. |
| [8] | HANUZA J;Benzar A et al.Structure and Vibrational Dynamics of Tetragonal NaBi( WO4 )2 Sheelite Crystal[J].Vibrational Spectroscopy,1996,12:25-36. |
| [9] | Ceperley D M;Alder B J .Ground State of the Electron Gas by a Stochastic Method[J].Physical Review Letters,1980,45:566. |
| [10] | Delley B;Ellis D E et al.Efficient and Accurate Expansion Methods for Molecules in Local Denisity Models[J].Journal of Chemical Physics,1982,76(04):1949-1960. |
| [11] | 史宏声 .钨酸铋钠晶体生长及光学性能研究[D].北京:中国科学院研究生院,2003. |
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