Weyl nodes in Ce3Bi4Pd3 revealed by dynamical mean-field theory

Experimental studies have found unusual transport properties in <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mi>Ce</a:mi><a:mn>3</a:mn></a:msub><a:msub><a:mi>Bi</a:mi><a:mn>4</a:mn></a:msub><a:msub><a:mi>Pd</a:mi><a:mn>3</a:mn></a:msub></a:mrow></a:math> which are potentially a consequence of the interplay between band-structure topology and electronic correlations. Based on these measurements, the existence of Weyl points in strongly renormalized, flat quasiparticle bands has been postulated. However, so far there has been neither a direct spectroscopic observation of these nor a calculation from first principles that would confirm their existence close to the Fermi energy. Here we present density functional theory and dynamical mean-field theory calculations and study the low-energy excitations and their topological properties. We find that the Kondo effect promotes two out of the six angular momentum <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:mrow><b:mi>J</b:mi><b:mo>=</b:mo><b:mn>5</b:mn><b:mo>/</b:mo><b:mn>2</b:mn></b:mrow></b:math> states, with the other four pushed to higher energies. Further, we find Weyl nodes close to the Fermi energy as previously suggested for explaining the observed giant spontaneous Hall effect in <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:msub><c:mi>Ce</c:mi><c:mn>3</c:mn></c:msub><c:msub><c:mi>Bi</c:mi><c:mn>4</c:mn></c:msub><c:msub><c:mi>Pd</c:mi><c:mn>3</c:mn></c:msub></c:mrow></c:math> as well as nodal lines. Published by the American Physical Society 2024