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The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations 总被引:1,自引:0,他引:1
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The electronic structures and optical properties of B3 ZnO series of
Znelectronic structures, optical properties, pseudopotential plane-wave method,
\\ \hspace*{1.9cm} p-type doping tendency, electronic structures, optical properties, pseudopotential plane-wave method,
\\ \hspace*{1.9cm} p-type doping tendency Project supported by the National Natural Science
Foundation of China (Grant No~10625416). 2007-04-25 2007-06-18 The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy(X :O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1) are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects. 相似文献
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目的探讨控制性脑室外引流在重型颅脑损伤临床治疗中的运用及其效果.方法重型颅脑损伤开颅手术中置管和CT下定位穿刺置管脑室外引流117例,术后持续开放引流3~7d,每天引流脑脊液量150~480ml,测颅内压每天4~6次.结果80例愈后Ⅲ级以上,3例植物生存,27例死亡,死亡率23.07%,同期常规治疗重型颅脑损伤死亡率3557%.结论脑室外引流在重型颅脑损伤治疗中能有效降低颅内压,并可指导治疗用药,降低死亡率. 相似文献
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结合兰新高铁开通运营以来,启用热备动车组的案例,分析启用热备动车组存在的突出问题,探讨解决的方法和对策。 相似文献
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0~15 GPa外压下ZnO结构相变的第一性原理研究 总被引:1,自引:0,他引:1
利用第一性原理的计算方法,结合热力学和弹性力学的计算详细分析0~15 GPa外压下ZnO的结构、弹性模量和电子结构.结果表明:在研究压强范围内,B4结构的ZnO能量始终比B3结构的低,但随着外压的增加,无论是B4结构还是B3结构,都会在一定压强下转变成B1结构.B4至B1的压强转变点为12.4 GPa,B3至B1的压强转变点是11.8 GPa.B4结构转变成B1结构的瞬间,体系体积缩小约17%.结果与已有的实验与理论结果相符.B4结构的ZnO剪切模量在6~8 GPa时急剧下降,与已有的实验和理论计算结果相符.电子结构特征表明,随着外压的增强,体系中Zn 3d电子与O 2p电子相互作用减弱. 相似文献
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