Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem

Abstract

The hexaborides are a family of materials that exhibit an exotic range of low-temperature properties the physics of which is still under debate. Here, the authors adopt ab initio multi-configurational wavefunction theory to investigate the strong correlations of p-electrons in CaB6 and YbB6 and making a comparison with resonant inelastic x-ray scattering data.