计算了CdO电子结构和光学线性响应函数,从理论上给出了CdO材料电子结构与光学性质的内在关系.所有计算都是基于密度泛函理论(Density Functional Theory,DFT)框架下的第一性原理平面波超软赝势方法.利用精确计算的能带结构和态密度分析了带间跃迁占主导地位的CdO材料的能量损失函数、介电函数、反射谱,理论结果与实验符合,通过电荷密度差分图分析了CdO材料的化学和电学特性,为CdO光电材料的设计与大规模应用提供了理论依据.同时,计算结果也为精确监测和控制该类氧化物材料的生长过程提供了可能性.
参考文献
[1] | Dou Y.;Law DSL.;Harrison NM.;Searle BG.;Egdell RG. .An experimental and theoretical investigation of the electronic structure of CdO[J].Journal of Physics. Condensed Matter,1998(38):8447-8458. |
[2] | Gurumurugan K.;Narayandass SK.;Mangalaraj D. .STRUCTURAL CHARACTERIZATION OF CADMIUM OXIDE THIN FILMS DEPOSITED BY SPRAY PYROLYSIS[J].Journal of Crystal Growth,1995(3/4):355-360. |
[3] | Sobolev V V;Mordas D O .[J].Journal of Applied Spectroscooy,2003,70:126. |
[4] | Segatl M D;Lindan P J D;Probert M J et al.[J].Journal of Physics:Condensed Matter,2002,14(11):2717. |
[5] | Sheng Xuechu.The spectrum And optical property of semiconductor[M].北京:科学出版社,1992:76. |
[6] | Zhang J .[J].Physics and Chemistry of Minerals,1999,26:644. |
[7] | Ouerrero-Moreno R J;Takeuchi N .[J].Physical Review B:Condensed Matter,2002,66:205205. |
[8] | Hohenberg P;Kohn W .[J].Physical Review B:Condensed Matter,1964,864:136. |
[9] | Hengehold R L;Almassy R L .[J].Physical Review B:Condensed Matter,1970,1:4784. |
[10] | John L;Freeout .[J].Physical Review B:Condensed Matter,1973,7:3810. |
[11] | Hengehold R L;Pedrotti F L .[J].Journal of Applied Physics,1976,47(01):287. |
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