Ab Initio Many-body Study of Cobalt Adatoms Adsorbed on Graphene

Abstract

Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme to accurately calculate the binding energy of Co on graphene. We find that as a function of the distance h between the Co atom and the six-fold hollow site, there are three distinct ground states corresponding to three electronic configurations of the Co atom. Two of these states provide binding and exhibit a double-well feature with nearly equal binding energy of 0.4 eV at h = 1.51 and h = 1.65 angstroms, corresponding to low-spin ${}^2$Co (3d9 4s0) and high-spin ${}^4$Co (3d8 4s1), respectively.

arXiv comment5 pages, 3 figures, 1 table. Submitted to Physical Review B

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Electron-Electron Interactions in Graphene: Current Status and Perspectives
• Spintronics and Pseudospintronics in Graphene and Topological Insulators
• A Constrained Path Monte Carlo Method for Fermion Ground States
• The role of magnetic anisotropy in the Kondo effect
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Gate-Controlled Ionization and Screening of Cobalt Adatoms on a Graphene Surface
• Magnetic and Electronic Properties of Metal-Atom Adsorbed Graphene
• Transition metal ad-atoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments
• Orbitally controlled Kondo effect of Co ad-atoms on graphene
• Mapping Dirac Quasiparticles near a Single Coulomb Impurity on Graphene
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
• Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: Correlated electronic structure calculations
• Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
• Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: potential energy curves of low lying C2 singlet states
• Bond breaking with auxiliary-field quantum Monte Carlo
• Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F2
• Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
• Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
• Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements

Cited by in corpus (14)

• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Krylov-projected quantum Monte Carlo
• Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
• Chern Half Metals: A New Class of Topological Materials to Realize the Quantum Anomalous Hall Effect
• The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
• Toward Accurate Adsorption Energetics on Clay Surfaces
• Chemical Bonding of Transition-metal Co${}_{13}$ Clusters with Graphene
• Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
• Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry
• Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
• The graphene sheet versus the 2DEG: a relativistic Fano spin-filter via STM and AFM tips