Electronic structure and exchange interactions in altermagnetic MnGeP$_2$ in the quasiparticle-self-consistent $GW$ approach

Abstract

The QS$GW$ method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, $I\bar{4}2d$, structure MnGeP$_2$. The material is found to be an antiferromagnetic semiconductor with the lowest direct gap of 2.44 eV at the $Γ$ point and an indirect gap of 1.87 eV. The material is an altermagnet, with the two magnetic atoms of opposite spin related by a two-fold rotation operation perpendicular to the main 4-fold rotation inversion axis. The spin splittings along a low symmetry line like $PN$ are sizable, while at k-points on the diagonal mirror planes or on the twofold symmetry axes, the spin splitting is zero. The exchange interactions are calculated using a linear response approach. The antiferromagnetic exchange-interaction between nearest neighbors in the primitive unit cell is dominating and found to be slightly decreasing upon carrier doping. The transverse spin susceptibilities, which provide interatomic site exchange interactions after averaging over the muffin-tin spheres, are calculated from the $GW$ band structure and wave functions. From these exchange interactions, the spin wave spectra are obtained along the high symmetry lines and the Néel temperature is calculated using the mean-field and Tyablikov (RPA) estimations. The dielectric function and the optical absorption spectra are calculated, including excitonic effects, using the Bethe-Salpeter equation. The exchange interactions around Mn$_{\rm Ge}$ defect sites are also studied. While we find it can generate ferromagnetic interactions with neighboring spins, we did not find evidence of producing an overall ferromagnetic phase. If Mn antisites are introduced by exchanging Mn with a nearby Ge, the interactions stay largely antiferromagnetic. Adding Mn antisites leads to a metallic band structure.