First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach

Abstract

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

References in corpus (26)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Density functional method for nonequilibrium electron transport
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Maximally localized Wannier functions: Theory and applications
• Doping graphene with metal contacts
• Pseudopotentials for high-throughput DFT calculations
• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Numerical atomic orbitals for linear scaling
• Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
• Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
• Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
• First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3
• General Green's function formalism for transport calculations with spd-Hamiltonians and giant magnetoresistance in Co and Ni based magnetic multilayers
• General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and non-equilibrium Green's function
• Conductance calculations for quantum wires and interfaces: mode matching and Green functions
• Efficient implementation of the nonequilibrium Green function method for electronic transport calculations
• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
• Surface State Stark Shift in a Scanning Tunneling Microscope
• Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi${}_2$Se${}_3$: A first-principles quantum transport study
• Stark effect of the Au(111) and Cu(111) surface states
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs

Cited by in corpus (32)

• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• Near-direct bandgap $WS{e}_2$/$Re{S}_2$ type-II pn heterojunction for enhanced ultrafast photodetection and high-performance photovoltaics
• Multifunctional Lateral Transition-Metal Disulfides Heterojunctions
• Atomic Localization of Quantum Emitters in Multilayer Hexagonal Boron Nitride
• Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
• Half-Metal Spin-Gapless Semiconductor Junctions as a Route to the Ideal Diode
• Conductance of quantum spin Hall edge states from first principles: the critical role of magnetic impurities and inter-edge scattering
• Conductance Switching of Azobenzene-Based Self-Assembled Monolayers on Cobalt Probed by UHV Conductive-AFM
• Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations
• Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors
• Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
• Combinatorial Large-area MoS2/Anatase-TiO2 interface: A Pathway to Emergent Optical and Opto-electronic Functionalities
• Two-dimensional ReS2: Solution to the Unresolved Queries on Its Structure and Inter-layer Coupling Leading to Potential Optical Applications
• Magneto-Crystalline Anisotropy of Fe, Co and Ni slabs from Density Functional Theory and Tight-Binding models
• Topological and nodal superconductor kagome magnesium triboride
• Spontaneous breaking of time-reversal symmetry at the edges of 1T' monolayer transition metal dichalcogenides
• When Energy and Information Revolutions Meet 2D Janus
• Spin valve effect in two-dimensional VSe${}_2$ system
• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Multifunctional steep-slope spintronic transistors with spin-gapless-semiconductor or spin-gapped-metal electrodes
• Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
• First principles design of Ohmic spin diodes based on quaternary Heusler compounds
• Spin channel induced directional dependent spin exchange interactions between divacantly substituted Fe atoms in graphene
• Terphenylthiazole-based self-assembled monolayers on cobalt with high conductance photo-switching ratio for spintronics
• Spin gapped metals: A novel class of materials for multifunctional spintronic devices
• Strain-induced enhancement of the Seebeck effect in magnetic tunneling junctions via interface resonant tunneling: Ab-initio study
• Efficient algorithms for surface density of states in topological photonic and acoustic systems
• Externally controlled and switchable 2D electron gas at the Rashba interface between ferroelectrics and heavy $d$ metals
• Spin-dependent Transport Studies of Fe/Mo${}_x$Cr${}_{1-x}$S${}_2$/Fe Magnetic Tunnel Junction
• Device-scaling constraints imposed by the van der Waals gap formed in two-dimensional materials
• Altermagnetism Induced Bogoliubov Fermi Surfaces Form Topological Superconductivity
• Anisotropy effects on the critical magnetic field in CaC${}_6$ superconductor