Topological States in Chevrel Phase Materials from First-principle Calculations

Abstract

Chevrel phase materials form a family of ternary molybdenum chalcogenides with a general chemical formula $A_x{\mathrm{Mo}}_6{X}_8$ ($A$ = metal elements, $X$ = chalcogen). The variety of $A$ atoms makes a large number of family members and leads to many tunable physical properties, such as the superconductivity, thermoelectricity and the ionic conductivity. In this work, we have further found various nontrivial band topological states in these materials by using first-principle calculations. The compounds having time-reversal symmetry, such as ${\mathrm{BaMo}}_6{\mathrm{S}}_8$, ${\mathrm{SrMo}}_6{\mathrm{S}}_8$, and ${\mathrm{Mo}}_6{\mathrm{S}}_8$, are topological insulators in both of the $R\bar{3}$ and $P\bar{1}$ phases, whereas ${\mathrm{EuMo}}_6{\mathrm{S}}_8$ within ferromagnetic state, it is an axion insulator in the $R\bar{3}$ phase and a trivial one in the $P\bar{1}$ phase. This indicates that the change of $A$ ions can modify the chemical potential, lattice distortion, and magnetic orders, which offers a unique way to influence the topological states and other properties. We hope this work can stimulate further studies of Chevrel phase materials to find more intriguing phenomena, such as topological superconducting states and Majorana modes.

References in corpus (34)

• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Topological Insulators with Inversion Symmetry
• WannierTools: An open-source software package for novel topological materials
• Wannier90 as a community code: new features and applications
• Experimental discovery of Weyl semimetal TaAs
• Topological quantum chemistry
• Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4
• Weyl semimetal phase in non-centrosymmetric transition metal monophosphides
• The (High Quality) Topological Materials In The World
• Reflection symmetric second-order topological insulators and superconductors
• Magnetoelectric polarizability and axion electrodynamics in crystalline insulators
• Catalogue of Topological Electronic Materials
• An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• Observation of topological superconductivity on the surface of an iron-based superconductor
• High-throughput calculations of magnetic topological materials
• Higher-order Topology of Axion Insulator EuIn${}_2$As${}_2$
• Transition-Metal Pentatelluride ZrTe${}_5$ and HfTe${}_5$: a Paradigm for Large-gap Quantum Spin Hall Insulators
• Topological nature of FeSe${}_{0.5}$Te${}_{0.5}$ superconductor
• Quantized Response and Topology of Insulators with Inversion Symmetry
• Electronic Evidence of Temperature-Induced Lifshitz Transition and Topological Nature in ZrTe5
• Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
• All Topological Bands of All Nonmagnetic Stoichiometric Materials
• Filling-Enforced Gaplessness in Band Structures of the 230 Space Groups
• False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids
• Diagnosis for topological semimetals in the absence of spin-orbital coupling
• Light-Driven Raman Coherence as a Non-Thermal Route to Ultrafast Topology Switching
• Unified understanding of symmetry indicators for all internal symmetry classes
• Topological Materials Discovery using Electron Filling Constraints
• Superconductivity with High Upper Critical Field in the Cubic Centrosymmetric $\eta$-Carbide Nb${}_4$Rh${}_2$C${}_{1-\delta }$
• Topological Electronic States in HfRuP Family Superconductors
• Topological nodal lines and hybrid Weyl nodes in YCoC${}_2$
• Crystal and Electronic Structure of GaTa${}_4$Se${}_8$ From First-Principle Calculations
• The evolution of Weyl nodes in Ni doped thallium niobate pyrochlore Tl${}_{2-x}$Ni${}_x$Nb${}_2$O${}_7$