Pressure induced Topological Dirac semimetals in XCdP(X=Na, K) (2312.05636v1)

Abstract: We present a theoretical investigation on the pressure-induced emergence of Dirac semimetallic properties in the XCdP (X = Na, K) materials, employing first-principles calculations. Dirac semimetals, characterized by linear dispersion relations in their electronic band structures, have gained prominence due to their unique topological features and potential applications in electronic devices. Through systematic calculations, we explore the electronic structure evolution of NaCdP and KCdP under varying pressure conditions. Our findings reveal a compelling transition to a Dirac semimetallic state in both NaCdP and KCdP under applied pressure. The electronic band structures exhibit distinct Dirac cones at the Fermi level, indicating the presence of massless Dirac fermions. Moreover, the pressure-induced Dirac semi-metallic phase in these compounds are found to be robust, and are protected by crystal symmetry. We provide a comprehensive analysis of the bandgap, Fermi surface, and other relevant electronic properties, offering insights into the pressure-driven phase transition in NaCdP and KCdP. The tunability of these materials under external pressure suggests their potential utility in next-generation electronic devices and quantum technologies.