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Computational search for Dirac and Weyl nodes in f-electron antiperovskites
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.ORCID iD: 0000-0001-9285-0165
Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark.;Aarhus Univ, iNANO, DK-8000 Aarhus, Denmark.;Aarhus Univ, Ctr Mat Crystallog, DK-8000 Aarhus, Denmark..ORCID iD: 0000-0003-3634-7412
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 20, article id 205126Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 99, no 20, article id 205126
National Category
Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-270658DOI: 10.1103/PhysRevB.99.205126ISI: 000468210000004Scopus ID: 2-s2.0-85066396746OAI: oai:DiVA.org:kth-270658DiVA, id: diva2:1416886
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QC 20200325

Available from: 2020-03-25 Created: 2020-03-25 Last updated: 2020-03-25Bibliographically approved

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Geilhufe, MatthiasBalatsky, Alexander V.

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