Emergence of Weyl points and large anomalous Hall conductivity in layered BiTeMnI.

In recent years, narrow band gap layered materials were reported as an interesting candidate for energy efficient devices. Here, we chose BiTeI, a layered material that has significant Rashba spin splitting, for charge modification with the purpose of exploring the electronic, magnetic and topological properties. Chemical doping with an Mn atom is done to the Te site in BiTeI. On the basis of density functional theory calculations, we found that the parent material BiTeI is a semiconductor with an indirect band gap of ∼0.46 eV within full-relativistic mode. The orbital contributions around the Fermi level are found to be mainly from the Bi-6p, I-5p and Te-5p states in the electronic structure. Upon chemical doping by Mn to Bi, Te and I separately, doping to the Te site is energetically favorable with a ferromagnetic ground state and a semimetallic behaviour. The doped material, , BiTeMnI, is found to be a magnetic Weyl semimetal with six Weyl points close to the Fermi level (around 100 meV in the conduction region). Our calculations suggest BiTeMnI as a probable candidate of a Weyl semimetal. The emergence of Weyl points gives rise to a large intrinsic anomalous Hall conductivity of up to ∼750 Ω cm. The calculated negative value of formation energy (-0.233 eV) and the positive phonon frequency suggests BiTeMnI to be thermodynamically favorable and dynamically stable. This work deserves a transport experiment to confirm our claim, which might provide insights towards discovering new quantum materials suitable for high-speed electronics, spintronics and quantum computing.