Topological Materials Discovery using Electron Filling Constraints

Abstract

Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on exhaustive database searches. Here we show how recent studies on the interplay between electron filling and nonsymmorphic space-group symmetries can guide the search for nodal semimetals which are `filling-enforced'. We recast the previously-derived constraints on the allowed electron fillings for band insulators in the 230 space groups into a new form, which enables effective screening of materials candidates based solely on their (1) space group, (2) electron count in the formula unit, and (3) multiplicity of the formula unit. This criterion greatly reduces the computation load for discovering topological materials in a database of previously-synthesized compounds. Of the more than 30,000 entires listed in a few selected nonsymmorphic space groups, our filling criterion alone eliminates 96% of the entries before they are passed on for further analysis. From this guided search, we discover a handful of candidates, including the monoclinic crystals Ca${}_2$Pt${}_2$Ga, AgF${}_2$, and Ca${}_2$InOsO${}_6$, and the orthorhombic crystal CsHg${}_2$. Based on ab initio calculations, we show that these materials have filling-enforced Dirac nodes near the Fermi energy. In addition, we also identify CaPtGa as a promising filling-enforced Dirac-ring semimetal candidate.

4.5 + 2 pages; 4 figures. v2: Title, abstract and discussion on materials updated. References added. 6+3 pages; 4+2 figures; 1 table

References in corpus (10)

• Weyl and Dirac Semimetals in Three Dimensional Solids
• Topological Insulators with Inversion Symmetry
• Classification of stable three-dimensional Dirac semimetals with nontrivial topology
• Nodal-chain metals
• Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
• Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
• 3D Dirac semimetals: current materials, design principles and predictions of new materials
• Filling-Enforced Gaplessness in Band Structures of the 230 Space Groups
• Pseudospin Vortex Ring with a Nodal Line in Three Dimensions
• Topological Crystalline Metal in Orthorhombic Perovskite Iridates

Cited by in corpus (26)

• Weyl and Dirac Semimetals in Three Dimensional Solids
• Topological quantum properties of chiral crystals
• Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
• Multifold nodal points in magnetic materials
• Symmetry indicators of band topology
• Complete classification of band nodal structures
• Anomalous Dirac Plasmons in 1D Topological Electrides
• A systematic study of stacked square nets: from Dirac fermions to material realizations
• Topological band crossings in hexagonal materials
• Two-dimensional topological materials discovery by symmetry-indicator method
• Machine learning spectral indicators of topology
• Symmetry-enforced band crossings in trigonal materials: Accordion states and Weyl nodal lines
• Symmetry-enforced Band Nodes in 230 Space Groups
• Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory
• Glide-symmetric magnetic topological crystalline insulators with inversion symmetry
• From Dirac semimetals to topological phases in three dimensions: a coupled wire construction
• Symmetry-protected metallic and topological phases in penta-materials
• Nodal line semimetal states in positive electrode material of lead-acid battery: Lead dioxide family and its derivatives
• Monoclinic SrIrO${}_3$ - A Dirac semimetal produced by non-symmorphic symmetry and spin-orbit coupling
• Embedded Topological Semimetals
• Tunable two-dimensional Dirac nodal nets
• Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions
• Non-Hermitian skin effect enforced by nonsymmorphic symmetries
• XFe4Ge2 (X = Y, Lu) and Mn3Pt: Filling-enforced magnetic topological metals
• Fermi surface studies of a non-trivial topological compound YSi
• Topological States in Chevrel Phase Materials from First-principle Calculations