SmB6 has drawn much attention in recent times due to the discovery of anomalies in its ground state properties as well as prediction of topologically protected gapless surface states. Varied theories have been proposed to capture the ground state anomalies. Here, we studied the electronic structure of SmB6 employing density functional theory using different exchange correlation potentials, spin-orbit coupling and electron correlation strength. We discover that a suitable choice of interaction parameters such as spin-orbit coupling, electron correlation strength and exchange interaction within the generalized gradient approximation provides a good description of the spectral functions observed in the angle-resolved photoemission spectroscopy (ARPES) studies. The Fermi surface plots exhibit electron pockets around X-point and hole pockets around ΓX line having dominant Sm 4f character. These observations corroborate well with the recent experimental results involving quantum oscillation measurements, ARPES, etc. In addition to primarily Sm 4f contributions observed at the Fermi level, the results exhibit significantly large contribution from B 2p states compared to weak Sm 5d contributions. This suggests important role of B 2p - Sm 4f hybridization in the exotic physics of this system.

中文翻译：

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SmB6中的基态异常。

由于发现了SmB6的基态特性异常以及对拓扑保护的无间隙表面态的预测，最近SmB6引起了很多关注。已经提出了各种各样的理论来捕获基态异常。在这里，我们使用密度泛函理论研究了SmB6的电子结构，该理论使用了不同的交换相关势，自旋轨道耦合和电子相关强度。我们发现合适的相互作用参数选择，例如自旋轨道耦合，电子相关强度和广义梯度近似内的交换相互作用，为在角度分辨光发射光谱法（ARPES）研究中观察到的光谱函数提供了很好的描述。费米表面图在X点附近显示电子腔，在ΓX线附近显示具有主要Sm 4f特性的空穴。这些观察结果与最近的涉及量子振荡测量，ARPES等的实验结果很好地证实。除了主要在费米能级观察到的Sm 4f贡献外，与弱Sm 5d贡献相比，结果表明B 2p态的贡献很大。这表明B 2p-Sm 4f杂交在该系统的奇异物理学中的重要作用。结果表明，与弱Sm 5d贡献相比，B 2p州贡献显着。这表明B 2p-Sm 4f杂交在该系统的奇异物理学中的重要作用。结果表明，与弱Sm 5d贡献相比，B 2p州贡献显着。这表明B 2p-Sm 4f杂交在该系统的奇异物理学中的重要作用。