Dirac semimetal and topological phase transitions inA3Bi (A=Na, K, Rb)

Abstract

Three-dimensional (3D) Dirac point, where two Weyl points overlap in momentum space, is usually unstable and hard to realize. Here we show, based on the first-principles calculations and effective model analysis, that crystalline $A_3$Bi ($A=\text{Na}$, K, Rb) are Dirac semimetals with bulk 3D Dirac points protected by crystal symmetry. They possess nontrivial Fermi arcs on the surfaces and can be driven into various topologically distinct phases by explicit breaking of symmetries. Giant diamagnetism, linear quantum magnetoresistance, and quantum spin Hall effect will be expected for such compounds. DOI: http://dx.doi.org/10.1103/PhysRevB.85.195320 ©2012 American Physical Society