Semiconductivity induced by spin-orbit coupling in Pb(9)Cu(PO(4))(6)O

Pb(9)Cu(PO(4))(6)O 中自旋轨道耦合诱导的半导体特性

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Abstract

Recently, a possible room-temperature superconductor known as LK-99 (Pb(10-x)Cu(x)(PO(4))(6)O (0.9 < x < 1.1)) has sparked a wave of research. However, many experimental works have proven that it is a semiconductor. At the same time, many theoretical works have reached the conclusion that it is a flat band metal. The inconsistency between theoretical and experimental works may be caused by neglecting the spin-orbit coupling effect in calculations. We performed calculations of electronic structure of Pb(9)Cu(PO(4))(6)O with spin-orbit coupling, and the results show that it's indeed a semiconductor, not a metal. In the ferromagnetic state it is an indirect-bandgap semiconductor with a bandgap of 292 meV. While in the antiferromagnetic-A state, it is a direct-bandgap semiconductor with a bandgap of 300 meV. Our work provides a possible explanation for the contradictions of previous experiments and theories, and provides some theoretical basis for the potential application of Pb(9)Cu(PO(4))(6)O as a semiconductor.

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