Magnetic switch and electronic properties in chromium-intercalated two-dimensional GeP3

Abstract

Intercalation of foreign atoms in two-dimensional (2D) hosts has been considered a quite promising route to engineer the electronic and magnetic properties in 2D platforms. In the present study, we performed a first-principles theoretical investigation of the energetic stability and the magnetic/electronic properties of 2D ${\mathrm{GeP}}_{3}$ doped by Cr atoms. Our total energy results reveal the formation of thermodynamically stable Cr doped ${\mathrm{GeP}}_{3}$ bilayer and quadrilayer, characterized by interstitial Cr atoms lying in the van der Waals gap between the stacked ${\mathrm{GeP}}_{3}$ layers. The Cr-doped systems become magnetic, and the magnetic ordering can be tuned through the application of compressive mechanical strain. Moreover, the systems are metallic, characterized by the emergence of strain-induced spin-polarized channels at the Fermi level. These findings reveal that the atomic intercalation offers a set of degree of freedom not only to design but also to control the magnetic/electronic properties by mechanical strain in 2D systems.