Simula K A, Muff J E, Makkonen I, Drummond N D
Department of Physics, University of Helsinki, P.O. Box 43, Helsinki FI-00014, Finland.
Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
Phys Rev Lett. 2022 Oct 14;129(16):166403. doi: 10.1103/PhysRevLett.129.166403.
We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave functions with long-range correlations included. This gives new insight in understanding positron annihilation in metals, insulators, and semiconductors. By using a new quantum Monte Carlo approach for computation of positron lifetimes, an improved accuracy compared to previous computations is obtained for a representative set of materials when compared with experiment. Thus, we present a method without free parameters as a useful alternative to the already existing methods for modeling positrons in solids.
我们对固体中的正电子寿命进行了前所未有的深度分析。我们没有使用密度泛函对关联效应进行建模,而是研究包含长程关联的正电子 - 电子波函数。这为理解金属、绝缘体和半导体中的正电子湮灭提供了新的见解。通过使用一种新的量子蒙特卡罗方法来计算正电子寿命,与之前的计算相比,对于一组具有代表性的材料,与实验结果相比,精度得到了提高。因此,我们提出了一种无自由参数的方法,作为固体中正电子建模现有方法的一种有用替代方法。