Department of Physics and Astronomy, The University of Southern Mississippi, Hattiesburg, MS 39406, USA.
J Phys Condens Matter. 2013 Apr 24;25(16):165801. doi: 10.1088/0953-8984/25/16/165801. Epub 2013 Apr 3.
We present an inverse approach for studying hydrogen microstructure in amorphous silicon. The approach consists of generating a prior distribution (of spins/hydrogen) by inverting experimental nuclear magnetic resonance (NMR) data, which is subsequently superimposed on a network of amorphous silicon. The resulting network is then relaxed using a total-energy functional to obtain a stable, low-energy configuration such that the initial spin distribution is minimally perturbed. The efficacy of this approach is demonstrated by generating model configurations that not only have the correct NMR spectra but also satisfy simultaneously experimental structural, electronic and vibrational properties of hydrogenated amorphous silicon.
我们提出了一种反演方法来研究非晶硅中的氢微观结构。该方法包括通过反演实验核磁共振（NMR）数据来生成自旋/氢的先验分布（prior distribution），随后将其叠加到非晶硅网络上。然后，使用总能量泛函对得到的网络进行松弛，以获得稳定的低能量构象，从而使初始自旋分布最小化受到干扰。通过生成不仅具有正确 NMR 谱而且同时满足氢化非晶硅的实验结构、电子和振动性质的模型构象，证明了该方法的有效性。
