Pressure and Inversion Symmetry Breaking Field Driven First Order Phase Transition and Formation of Dirac Circle in Perovskites

Abstract

Through model Hamiltonian studies and first-principle electronic structure calculations, we have examined the effect of inversion symmetry breaking (ISB) field and hydrostatic pressure on the band topology of halide perovskites by taking MAPbI${}_3$ as a prototype. Our study shows that while hydrostatic pressure induces normal to topological insulator continuous phase transition, the ISB field makes it first order. The pressure smoothly reduces the normal bandgap, and without ISB, the system achieves a gapless state before it produces a non-trivial bandgap with inverted characters. The ISB field does not stabilize the gapless state, and therefore, the discontinuity in the bandgap with pressure gives rise to the first-order transition. Furthermore, in the non-trivial phase, the ISB field forms an invariant surface Dirac circle in the neighbourhood of TRIM, which is first of its kind. The circle is formed due to interpenetration of Dirac cones resembling the band topology of AA-stacked bilayer graphene.

References in corpus (19)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• WannierTools: An open-source software package for novel topological materials
• Topological Insulator Materials
• Colloquium: Topological Band Theory
• Valley Dependent Optoelectronics from Inversion Symmetry Breaking
• Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
• Tetragonal CH3NH3PbI3 Is Ferroelectric
• Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional
• Phonon anharmonicity, lifetimes and thermal transport in CH${}_3$NH${}_3$PbI${}_3$ from many-body perturbation theory
• Spin-split bands cause the indirect band gap of (CH${}_3$NH${}_3$)PbI${}_3$: Experimental evidence from circular photogalvanic effect
• Dirac mass generation from crystal symmetry breaking on the surfaces of topological crystalline insulators
• Strain and Electric Field Modulation of the Electronic Structure of Bilayer Graphene
• Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
• On the nature of the band inversion and the topological phase transition in (Pb,Sn)Se
• Structure and Binding in Halide Perovskites: Analysis of Static and Dynamic Effects from Dispersion-Corrected Density Functional Theory
• Dirac parameters and topological phase diagram of Pb1-xSnxSe from magneto-spectroscopy
• Topologically Invariant Double Dirac States in Bismuth based Perovskites: Consequence of Ambivalent Charge States and Covalent Bonding
• First-order quantum phase transition in three-dimensional topological band insulators
• Defining the Topological Influencers and Predictive Principles to Engineer Band Structure of Halide Perovskites

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