Abstract
2D angular correlation of the positron annihilation radiation (2D‐ACAR) spectra are measured for along high‐symmetry directions and compared with first‐principles calculations based on density functional theory (DFT). This allows the modeling of the Fermi surface in terms of ellipsoid electron pockets centered at X‐points elongated along the Σ axis (Γ direction). The obtained structure is in agreement with quantum oscillation measurements and previous band structure calculations. For the isostructural topologically nontrivial , the similar ellipsoids are connected through necks that have significantly smaller radii in the case of . A theoretical analysis of the 2D‐ACAR spectra is also conducted for including the on‐site repulsion U‐correction to the local density approximation (LDA+U) of the DFT. The similarities of the 2D‐ACAR spectra and the Fermi surface projections of these two compounds allow to infer that both and are topologically trivial correlated metals.
Highlights
Fermi surface projections of these two compounds allow to infer that both LaB6 this strong on-site Coulomb repulsion for and CeB6 are topologically trivial correlated metals
We investigate the electronic properties of two members of the RB6 family, namely LaB6 and CeB6, with 2D angular correlation of annihilation radiation (2D-ACAR) spectroscopy and first-principles density functional theory (DFT) calculations.[10,11,12,13]
To compare experimental and theoretical data on LaB6 in the p-space, we look at the radial anisotropy ρanisoðpx, pyÞ, which emphasizes the spectral contribution from electrons near the Fermi level
Summary
Fermi surface projections of these two compounds allow to infer that both LaB6 this strong on-site Coulomb repulsion for and CeB6 are topologically trivial correlated metals. 4f orbitals at the mean-field level is the local density approximation (LDAþU ) approach.[3] Another important ingredient in the physics of the rare-earth compounds. 1. Introduction is the presence of significant spin–orbit coupling, which can be included on an equal footing with strong on-site. The rare-earth hexaborides (RB6, R 1⁄4 La, Ce, Pr, Nd, and Sm) Coulomb interactions (the Hubbard U). The recent theoretical provide an interesting subject for experimental and theoretical models beyond the local approximations, such as GW,[4] or. H. Wills Physics Laboratory University of Bristol Tyndall Avenue, Bristol BS8 1TL, UK
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