The atomic geometries, electronic structures, and formation energies of neutral nitrogen im- purities in ZnO have been investigated by first-principles calculations. The nitrogen impuri- ties are always deep acceptors, thus having no contributions to p-type conductivity. Among all the neutral nitrogen impurities, nitrogen substituting on an oxygen site has the lowest formation energy and the shallowest acceptor level, while nitrogen .substituting on a zinc site has the second-lowest formation energy in oxygen-rich conditions. Nitrogen interstitials are unstable at the tetrahedral site and spontaneously relax into a kick-out configuration. Though nitrogen may occupy the octahedral site, the concentrations will be low for the high formation energy. The charge density distributions in various doping cases are discussed, and self-consistent results are obtained.
中立型微分方程广泛应用在细胞中酶反应动力学、遗传问题、控制工程等领域,本文讨论具有强迫项的一阶中立型非线性微分方程的振动性:[x(t)-P(t)x(t-τ)]′+∑ from i=1 to m Qi(t)fi(x(t-σi))=e(t).推广了无强迫项的中立型微分方程的情形,获得了方程振动的充分性判定准则,为中立型泛函微分方程的振动性研究提供了一个新的理论判据.
