论文标题
第一原理方法证明了Dieke图及以后的合理性
First-principles method justifying the Dieke diagram and beyond
论文作者
论文摘要
我们提出了一种确定汉密尔顿模型的方法，可以从Quasiparticle自洽的\ textit {gw}（qsgw）方法的结果中处理固体中的稀土多重组。在检查免费的稀土离子后，我们将方法应用于三价欧盟化合物EUCL $ _3 $，EUN和欧盟掺杂的GAN。我们通过精确的对角线化解决了模型的哈密顿量。我们的结果证明，将DIAKE图应用于固体中的离子，同时阐明其限制。特别是，我们表明晶体场引起了罗素 - 桑德斯耦合的巨大破裂。
We present a method to determine the model Hamiltonians to treat rare-earth multiplets in solids from the results of the quasiparticle self-consistent \textit{GW} (QSGW) method. We apply the method to trivalent Eu compounds EuCl$_3$, EuN, and Eu-doped GaN after examining free rare-earth ions. We solve the model Hamiltonian by the exact diagonalization. Our results justify applying the Dieke diagram to ions in solid, while its limitation is clarified. In particular, we show that the crystal fields cause sizable breaking of the Russell-Saunders coupling.
