Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) Compounds

Abstract

Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of the desirable features is high tunability resulted from the band inversion with a very small direct band gap, which can be tuned by changes in pressure or strain to induce a topological phase transition. Using density functional theory (DFT) calculations, we have studied the septuple layered AB2X4 series compounds, where A=(Ge, Sn and Pb), B=(As, Sb and Bi) and X=(Se and Te). With the DFT thermodynamic stability validated by the already reported compounds in these series, we predict new stable Se compounds, which are not found in crystallographic database. Among them, we find that GeBi2Se4 and GeSb2Se4 having a small direct band gap at the Z point are very close to a strong topological insulator, which can be tuned by a moderate pressure to induce the band inversion. Importantly, the topological features with the small direct band gap are well isolated in both momentum and energy windows, which offers high tunability for studying the topological phase transition.

arXiv comment25 pages, 7 figures

References in corpus (41)

• Topological Insulators
• Topological insulators and superconductors
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally-localized generalized Wannier functions for composite energy bands
• Van der Waals density functionals applied to solids
• Weyl and Dirac Semimetals in Three Dimensional Solids
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Topological Insulators with Inversion Symmetry
• WannierTools: An open-source software package for novel topological materials
• Maximally-localized Wannier functions for entangled energy bands
• Magnetic-field-induced quantized anomalous Hall effect in intrinsic magnetic topological insulator MnBi${}_2$Te${}_4$
• Topological quantum chemistry
• Colloquium: Topological Band Theory
• Prediction and observation of the first antiferromagnetic topological insulator
• The (High Quality) Topological Materials In The World
• Observation of the chiral magnetic effect in ZrTe5
• Catalogue of Topological Electronic Materials
• Topological axion states in magnetic insulator MnBi${}_2$Te${}_4$ with the quantized magnetoelectric effect
• Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator
• Symmetry-based Indicators of Band Topology in the 230 Space Groups
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• The space group classification of topological band insulators
• Topological classification of crystalline insulators through band structure combinatorics
• High-throughput calculations of magnetic topological materials
• Gapless surface Dirac cone in antiferromagnetic topological insulator MnBi${}_2$Te${}_4$
• Topological Electronic Structure and Its Temperature Evolution in Antiferromagnetic Topological Insulator MnBi2Te4
• Quantitative mappings between symmetry and topology in solids
• Transition-Metal Pentatelluride ZrTe${}_5$ and HfTe${}_5$: a Paradigm for Large-gap Quantum Spin Hall Insulators
• Dirac surface states in intrinsic magnetic topological insulators EuSn2As2 and MnBi2nTe3n+1
• Symmetry indicators and anomalous surface states of topological crystalline insulators
• Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
• Topological Surface States and Dirac point tuning in ternary Bi2Te2Se class of topological insulators
• Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi2Te4
• Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
• Experimental verification of PbBi${}_2$Te${}_4$ as a 3D topological insulator
• Light-Driven Raman Coherence as a Non-Thermal Route to Ultrafast Topology Switching
• Intrinsic axion insulating behavior in antiferromagnetic MnBi${}_6$Te${}_{10}$
• Magnetic Properties and Electronic Structure of Magnetic Topological Insulator MnBi${}_2$Se${}_4$
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• Pressure Effect on Band Inversion in AECd2As2

Cited by in corpus (2)

• Superconductivity by alloying the topological insulator SnBi2Te4
• The electronic structure of Mn${}_{1-x}$Pb${}_x$Bi${}_2$Te${}_4$: experimental evidence of topological phase transition