Based on first-principles calculations, we report the concept of topological electride materials in this paper. It is found that the intermetallic Ca₃Pb compound is a zero-dimensional electride, where the excess electrons are well localized at the 1b (0.5,0.5,0.5) lattice voids. These localized electrons serve as anions in the positively charged crystalline framework. Besides the electride properties, intermetallic Ca₃Pb is also a topological material containing various types of fermionic states. The topological and electride properties of Ca₃Pb are robust upon lattice distortions, which are available for practical applications. The quantum phenomena/effects from the fermionic states (e.g. quantum magnetoresistance and momentum-space Klein tunneling effect in Dirac and Weyl materials) in topological electrides are expected to be more pronounced than in conventional topological materials, because of their loosely bound conducting electrons. The current work opens a new research perspective by combining the nature of topological and electride materials.

中文翻译：

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金属间Ca ₃ Pb：零维拓扑电子材料

基于第一性原理计算，我们在本文中报告了拓扑电子材料的概念。发现金属间化合物Ca ₃ Pb是零维电子，其中多余的电子很好地定位在1 b（0.5,0.5,0.5）晶格空隙处。这些局部电子在带正电的晶体框架中充当阴离子。金属间的Ca ₃ Pb不仅具有电子性质，而且还是包含各种类型的铁离子态的拓扑材料。Ca ₃ Pb的拓扑和电子性质在晶格畸变时具有很强的鲁棒性，可用于实际应用。费米子态的量子现象/效应（例如在Dirac和Weyl材料中的量子磁阻和动量空间Klein隧穿效应在拓扑电子中被认为比常规拓扑材料中更为显着，因为它们的电子束缚较松散。通过结合拓扑和电子材料的性质，当前的工作开辟了新的研究视角。