Figure 4
From: Correlation versus hybridization gap in CaMn\(_{2}\)Bi\(_{2}\)
(a) Volume per formula unit of CaMn\(_2\)Bi\(_2\) in the Néel type antiferromagnetic phase for both the pristine (blue) and distorted (red) crystal structures using DFT+U (U=4.75 eV) for various values of pressure. The color of the various atomic species in the crystal structures are the same as in Fig. 1. (b) The band gap, along with the (c) spin and (d) orbital components of the total magnetic moment in the pristine (blue) and distorted (red) crystal structures as a function of pressure. The solid (dashed) lines indicate that the given crystalline phase is stable (unstable). (e) Site-resolved partial density of states in the Néel type antiferromagnetic phase of CaMn\(_2\)Bi\(_2\) under various values of pressure. Shading and lines of various colors (see legend) give the contributions from manganese-d and bismuth-p orbitals, and total Ca atomic weight. Red solid line tracks the leading edge of the conduction states as the system passes through an insulator-metal transition. Black dashed line marks the Fermi Energy. (f) Zoom-in of the band gap in the partial density of states in (e) with the zero pressure density of states enhanced by 300x to make the tail of the band edge visible. The grey shading and lines indicate the total density of states.
