Symmetry of the topological semimetal phase in beta-PbO2: neutron diffraction study
Recent DFT studies discussed the possibility of a topological Dirac semimetal phase in beta-PbO2. The rutile-type crystal structure of beta-PbO2 is tetragonal (P42/mnm). Recent studies [4] suggest the existence of an orthorhombic (Pnnm) structure also. The tetragonal beta-PbO2 structure can host a 3-dimensional topological Dirac semimetal phase while the orthorhombic structure can be only a topological insulator as shown by symmetry analysis and DFT calculations. The crutial difference is due to the presence of the symmetry operation {4001|¿,¿,¿}(fourfold rotation about [001] and translation by ¿,¿,¿) in the space group. This operation is present in the tetragonal phase and absent in the orthorhombic phase. DFT calculation presented in recent papers lead to different conclusions about the crystal structure and the electronic properties of beta-PbO2. Chen et al. suggest a topological phase transition with the orthorhombic phase below 200K and the tetragonal one above 200K. On the other hand Peng et al. suggest a stable tetragonal structure at all temperatures. These contradicting views can be elucidated by neutron diffraction.
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PRZENIOSLO Radoslaw; FABRYKIEWICZ Piotr; GONZALEZ SZWACKI Nevill; SOSNOWSKA Izabela and SUARD Emmanuelle. (2021). Symmetry of the topological semimetal phase in beta-PbO2: neutron diffraction study. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-23-747
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