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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals
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Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals

机译：利用数值和斯拉特型原子轨道实现基于DFT的周期系统中Zeeman g张量计算的方法的实现

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摘要

The Zeeman g-tensor parameterizes the interaction of an effective electronic spin with the homogeneous external magnetic field in the electron paramagnetic resonance (EPR) experiment. In this article, we describe a Kohn—Sham DFT (KS DFT)-based implementation of the g -tensor for periodic systems. Our implementation can be used, for example, for the first-principles calculation of a g-tensor of paramagnetic defects in solids. Our approach is based on the method of Van Lenthe et al. in which the spin—orbital coupling is taken into account variationally. The method is implemented in the BAND program, a KS DFT implementation for periodic systems. The Bloch states are expanded in the basis of numerical and Slater-type atomic orbitals (NAOs/STOs). Our implementation does not rely on the frozen core approximation tacitly assumed in the pseudopotential schemes. The implementation is validated by calculating the g-tensor for small molecules as well as for paramagnetic defects in solids. In particular, we consider ozonide and hydrogen cyanide anion radicals in a KC1 host crystal lattice.
机译：Zeeman g张量在电子顺磁共振（EPR）实验中参数化有效电子自旋与均匀外部磁场的相互作用。在本文中，我们描述了针对周期系统的g张量的基于Kohn-Sham DFT（KS DFT）的实现。例如，我们的实现可用于固体中顺磁缺陷的g张量的第一性原理计算。我们的方法基于Van Lenthe等人的方法。其中自旋-轨道耦合被不同地考虑。该方法在BAND程序中实现，BAND程序是针对周期性系统的KS DFT实现。 Bloch状态在数值和Slater型原子轨道（NAO / STO）的基础上扩展。我们的实现不依赖伪电位方案中默认假定的冻结核心近似。通过计算小分子以及固体中顺磁性缺陷的g张量来验证该实现。特别是，我们考虑了KC1主体晶格中的ozonide和氰化氢阴离子自由基。

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