Ground state properties of 3d metals from self-consistent GW approach

Abstract

Self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner-Seitz radius $S_{WZ}$ and bulk modulus $B$) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates $S_{WZ}$ with average relative deviation from the experimental data about 1% and it overestimates the calculated bulk modulus with relative error about 25%. It is shown that scGW is superior in accuracy as compared to the local density approximation (LDA) but it is less accurate than the generalized gradient approach (GGA) for the materials studied. If compared to the random phase approximation (RPA), scGW is slightly less accurate, but its error for the 3d metals looks more systematic. The systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.

arXiv comment11 pages, 7 figures

References in corpus (17)

• Quasiparticle Self-Consistent GW Theory
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• Levels of self-consistency in the GW approximation
• Self-consistent GW: All-electron implementation with localized basis functions
• Electronic structure of Pu and Am metals by self consistent relativistic GW
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Accurate all-electron $G_0{W}_0$ quasiparticle energies employing the full-potential augmented planewave method
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Ground State Properties of Simple Elements from GW Calculations
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
• Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results
• Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
• Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function
• One-electron spectra and susceptibilities of 3D electron gas from self-consistent solutions of Hedin's equations

Cited by in corpus (6)

• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Spin wave dispersion of 3d ferromagnets based on QSGW calculations
• Effect of propagator renormalization on the band gap of insulating solids
• Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach
• Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
• Self-consistent random phase approximation and optimized hybrid functionals for solids