First-principles Investigation of Structure and Electronic Properties of NiTe2 Fermi Crossing Type-II Dirac Semimetal
Muzambilu Saminu *
Physics Department, Mewar University, Chittorgarh, Rajasthan, India.
Sofwan Ibrahim Saleh
Physics Department, Mewar University, Chittorgarh, Rajasthan, India.
Shafiu Ibrahim Musa
Physics Department, Mewar University, Chittorgarh, Rajasthan, India.
Gulzar Ahmed
Physics Department, Mewar University, Chittorgarh, Rajasthan, India.
M. C. Idris
Physics Department, Sule Lamido University, Kafin Hausa, Jigawa State, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
The electronic structure aspect of transition metal dichalcogenides (TMDs) has so far received intensive research interest. NiTe2 is a noble candidate for type-II DSM with Dirac point near the Fermi surface. In this paper we present a systematic investigation of the structural stabilities and electronic properties of NiTe2 using density functional theory via a plane wave pseudopotential method in the context of the Perdew–Burke–Ernzerh of generalized gradient approximation. The structural parameters, partial and total density of states (DOS) were systematically studied. Our structural study indicates that the material has a trigonal structure with P3̅m1 space group. In addition, we have computed the cohesive energy and the DOS at the Fermi level [N(Ef)]. The results show that NiTe2 is stable.
Keywords: DFT, structural properties, dirac semimetal, NiTe2, dichalcogenides.