Magnetic borophenes from evolutionary search

Abstract

A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A stable borophene with nonzero thickness was an antiferromagnetic (AFM) semiconductor from first-principles calculations, which can be further turned into a half metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for the magnetism, but also result in an out-of-plane negative Poissons ratios under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties simultaneously.

8 pages, 8 figures

References in corpus (23)

• Electric Field Effect in Atomically Thin Carbon Films
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Experimental Realization of Two-Dimensional Boron Sheets
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Magnetism in Graphene Induced by Single-Atom Defects
• Emergent Phenomena Induced by Spin-Orbit Coupling at Surfaces and Interfaces
• Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
• Electric-field switching of two-dimensional van der Waals magnets
• Negative Poisson's Ratio in Single-Layer Black Phosphorus
• Atomic-scale control of graphene magnetism using hydrogen atoms
• Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
• Concepts of Ferrovalley Material and Anomalous Valley Hall Effect
• Proximity-induced ferromagnetism in graphene revealed by anomalous Hall effect
• Unexpected stable stoichiometries of sodium chlorides
• Magnetic ground state of semiconducting transition metal trichalcogenide monolayers
• A stable compound of helium and sodium at high pressure
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Stability and dopability of native defects and group-V and -VII impurities in single-layer MoS2
• Magnetic Moment Formation in Graphene Detected by Scattering of Pure Spin Currents
• Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
• Stability of xenon oxides at high pressures
• Two-Dimensional Magnetic Boron

Cited by in corpus (5)

• PAI-graphene: a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones
• Probing the uniaxial strain-dependent valley drift and Berry curvature in monolayer MoSi${}_2$N${}_4$
• Unusual phase transition of layer-stacked borophene under pressure
• Theoretical study on spintronic and optical property prediction of doped magnetic Borophene
• Tunable wavevector filtering in borophane based normal metal-barrier-normal metal junctions