Journal
PHYSICAL REVIEW B
Volume 99, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.205126
Keywords
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Funding
- VILLUM FONDEN via the Centre of Excellence for Dirac Materials [11744]
- European Research Council under the European Unions Seventh Framework Program (FP/2207-2013)/ERC Grant [DM-321031]
- Swedish Research Council [638-2013-9243]
- Knut and Alice Wallenberg Foundation
- Villum Fonden [00011744] Funding Source: researchfish
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We present the result of an ab initio search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy f-electron elements in the cation position. Some of the studied compounds have not yet been synthesized experimentally. Our computational approach is based on density functional theory calculations which account for spin-orbit interaction and strong correlations of the f-electron atoms. We find several promising candidates among lanthanide antiperovskites which host bulk Dirac states close to the Fermi level. Specifically, our calculations reveal massive three-dimensional Dirac states in materials of the class A(3)BO, where A=Sm, Eu, Gd, Yb, and B=Sn, Pb. In materials with finite magnetic moment, such as Eu3BO (B=Sn, Pb), the degeneracy of the Dirac nodes is lifted, leading to appearance of Weyl nodes.
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