论文标题

铁葡萄球原上狄拉克锥的带工程

Band Engineering of Dirac cones in Iron Chalcogenides

论文作者

Lauke, Lars, Heid, Rolf, Merz, Michael, Wolf, Thomas, Haghighirad, Amir-Abbas, Schmalian, Jörg

论文摘要

通过频带工程通过Ab-Initio计算,我们通过核心果发生物Fe(Se,te)进行了搜索,我们搜索拓扑表面状态和Majorana结合状态的实现。预计在表面狄拉克锥上非化学计量组合物的提议拓扑状态将发生,其中必须解决诸如散射和电荷转移之类的问题。但是,该表面狄拉克锥远远超过费米级。我们的目标是从理论上设计一个取代的晶体,在该晶体中,表面狄拉克锥通过在不干扰表面的情况下修饰散装物质而向费米级移动。超越了传统的密度功能理论(DFT),我们将相干的势近似(BEB-CPA)在混合基础基础上伪能力框架扫描,以扫描SEETITS上共取代的替代相位空间。我们已经确定碘是固有掺杂的有前途的候选人。我们的具体建议是,FESE $ _ {0.325} $ i $ _ {0.175} $ te $ _ {0.5} $是很可能在费米能量上展示迪拉克锥的候选人,而不会诱发强大的疾病散射。

By band engineering the iron chalcogenide Fe(Se,Te) via ab-initio calculations, we search for topological surface states and realizations of Majorana bound states. Proposed topological states are expected to occur for non-stoichiometric compositions on a surface Dirac cone where issues like disorder scattering and charge transfer between relevant electronic states have to be addressed. However, this surface Dirac cone is well above the Fermi-level. Our goal is to theoretically design a substituted crystal in which the surface Dirac cone is shifted towards the Fermi-level by modifying the bulk material without disturbing the surface. Going beyond conventional density functional theory (DFT), we apply the coherent potential approximation (BEB-CPA) in a mixed basis pseudo-potential framework to scan the substitutional phase-space of co-substitutions on the Se-sites. We have identified iodine as a promising candidate for intrinsic doping. Our specific proposal is that FeSe$_{0.325}$I$_{0.175}$Te$_{0.5}$ is a very likely candidate to exhibit a Dirac cone right at the Fermi energy without inducing strong disorder scattering.

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