Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

AbstractThe recent discovery of topological superconductors (TSCs) has sparked enormous interest. The realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on a Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this method by predicting the Mn-doped GeTe (Ge1-xMnxTe) monolayer—a well-known dilute magnetic semiconductor showing superconductivity under hole doping—to be a Class D TSC with Chern number of −1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of x~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

Tunable Magnetic and Electronic Properties of the 2D CoO2 Layer

Renormalization of the Mott gap by lattice entropy: The case of 1T- TaS2

Tunable bending modulus and bending limit of oxidized graphene

Oxidized graphene can be more rigid or flexible than graphene depending on the functional group and bending direction. Above a critical bending curvature, transition from O⋯H hydrogen bonds to O–H covalent bonds can occur in the oxidized graphene.

A first-principle perspective on electronic nematicity in FeSe

In-plane ordering of oxygen vacancies in a high- Tc cuprate superconductor with compressed Cu-O octahedrons: An automated cluster expansion study

Dichotomy between frustrated local spins and conjugated electrons in a two-dimensional metal–organic framework

Dichotomy between local spins and conjugated electrons spawns various exotic physical phenomena. We discover a 2D MOF dichotomy system and propose to characterize the exotic electronic states using STM.

Scanning tunneling spectroscopic study of monolayer 1T-TaS2 and 1T-TaSe2

Electron-nuclear hyperfine coupling in quantum kagome antiferromagnets from first-principles calculation and a reflection of the defect effect

Topological superconducting phase in high-Tc superconductor MgB2 with Dirac–nodal-line fermions

Kagome bands disguised in a coloring-triangle lattice

Tunable spin states in the two-dimensional magnet CrI3

The recent discovery of ferromagnetic single-layer CrI3 creates ample opportunities for studying the fundamental properties and the spintronic applications of atomically thin magnets.

Role of interstitial hydrogen in SrCoO2.5 antiferromagnetic insulator

Atomic scale electronic structure of the ferromagnetic semiconductor Cr 2 Ge 2 Te 6

Extensive impurity-scattering study on the pairing symmetry of monolayer FeSe films on SrTiO3

Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network

2D NLSM in carbon nitride covalent network.

π conjugation in the epitaxial Si(111)- 3×3 surface: Unconventional “bamboo hat” bonding geometry for Si

Gapped Spin-1/2 Spinon Excitations in a New Kagome Quantum Spin Liquid Compound Cu3Zn(OH)6FBr

Electronic and spin dynamics in the insulating iron pnictide NaFe0.5Cu0.5As

Mottness Collapse in 1T−TaS2−xSex Transition-Metal Dichalcogenide: An Interplay between Localized and Itinerant Orbitals

Magnetic Dirac fermions and Chern insulator supported on pristine silicon surface

Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and their magnetic coupling with ferromagnetic surface: first-principles study

First-principles study of the organometallicS=12kagome compound Cu(1,3-bdc)

Selectively doping barlowite for quantum spin liquid: A first-principles study

Exotic electronic states in the world of flat bands: From theory to material

Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling

Exotic fractional topological states in a two-dimensional organometallic material

sd2Graphene: Kagome Band in a Hexagonal Lattice

Observation of Rashba splitting on reconstructed surface

Quantum Anomalous Hall Effect in 2D Organic Topological Insulators

Strain-Engineered Surface Transport in Si(001): Complete Isolation of the Surface State via Tensile Strain

Flat Chern Band in a Two-Dimensional Organometallic Framework

First-Principles Calculations on the Effect of Doping and Biaxial Tensile Strain on Electron-Phonon Coupling in Graphene

Organic topological insulators in organometallic lattices

Electronic Strengthening of Graphene by Charge Doping

Topological and electronic transitions in a Sb(111) nanofilm: The interplay between quantum confinement and surface effect

Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation

Stable NontrivialZ2Topology in Ultrathin Bi (111) Films: A First-Principles Study

Conduction band structure and electron mobility in uniaxially strained Si via externally applied strain in nanomembranes

Orientation-dependent charge carrier confinement in a nanopatterned silicon film

Electronic Phase Diagram of Single-Element Silicon “Strain” Superlattices

Relationships between strain and band structure in Si(001) and Si(110) nanomembranes