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The stability, electronic and topological properties of Bi-dopedPbPdO2: a first-principles study
Xinyi Zheng1,2, Wen-Ti Guo1,2, Xiumei Kang1,2
1Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, People's Republic of China.
None:
Spin-gapless semiconductors (SGSs), as a new class of quantum materials, bridge conventional semiconductors and semi-metallic ferromagnets. Herein, the stability and topological properties of PbPdO2with Bi substituting for Pb are systematically analyzed through first-principles calculations. The results show that Bi substitution for Pb is thermodynamically stable under Pb-poor conditions. Significantly, under the effect of spin-orbit coupling, the doped system demonstrates topological properties via topological order analysis, confirming its status as a topological material. Our results not only clarify the optimal growth conditions and topological nature ofPb0.5Bi0.5PdO2, but also reveal the inherent link between SGSs and non-trivial topological states, thereby offering a theoretical foundation for the design of innovative spintronic devices featuring efficient spin transport and topological protection.
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