An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation

Abstract

The Group V and VI transition metals share a common Fermi surface feature of hole ellipsoids at the N point in the Brillouin zone. In clear contrast to the other Fermi surface sheets, which are purely of d character, these arise from a band that has a significant proportion of p character. By performing local density approximation (LDA), generalized gradient approximation (GGA), strongly constrained and appropriately normed (SCAN) meta-GGA, and GW approximation calculations, we find that the p character part of this band (and therefore the Fermi surface) is particularly sensitive to the exchange-correlation approximation. LDA and GGA calculations inadequately describe this feature, predicting N hole ellipsoid sizes that are consistently too large in comparison to various experimental measurements, whereas quasiparticle self-consistent GW calculations predict a size that is slightly too small (and non-self-consistent GW calculations that use an LDA starting point predict a size that is much too small). Overall, for the metals tested here, SCAN provides the most accurate Fermi surface predictions, mostly correcting the discrepancies between measurements and calculations that were observed when LDA calculations were used. However, none of the tested exchange-correlation approximations succeeds in simultaneously bringing all of the measurable properties of these metals into good experimental agreement, particularly where magnetism is concerned. The SCAN calculations predict antiferromagnetic moments for Cr that are 3 times larger than the experimental value (1.90 ${\mu }_B$ compared to 0.62 ${\mu }_B$).

References in corpus (26)

• The GW method
• Quasiparticle Self-Consistent GW Theory
• Regularized SCAN functional
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Numerical extraction of de Haas - van Alphen frequencies from calculated band energies
• Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
• A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Adequacy of Approximations in GW Theory
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Landscape of competing stripe and magnetic phases in cuprates
• Assessing the SCAN functional for itinerant electron ferromagnets
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Shortcomings of meta-GGA functionals when describing magnetism
• Treatment of Correlation Effects in Electron Momentum Density: Density Fuctional Theory and Beyond
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Correlation in noncollinear antiferromagnetic $\alpha$-Mn
• Experimental determination of the state-dependent enhancement of the electron-positron momentum density in solids
• Momentum distribution and Compton profile by the ab initio GW approximation
• Calculating electron momentum densities and Compton profiles using the linear tetrahedron method
• Accurate bare susceptibilities from full-potential $\text{ab initio}$ calculations
• Spin-resolved Fermi surface of the localized ferromagnetic Heusler compound Cu${}_2$MnAl measured with spin-polarized positron annihilation

Cited by in corpus (1)

• Momentum Density Spectroscopy of Pd: Comparison of 2D-ACAR and Compton Scattering Using a New 1D-to-2D Reconstruction Method