Open AccessFirst-principles Investigation of Structure and Electronic Properties of NiTe2 Fermi Crossing Type-II Dirac Semimetal
Author(s) -
Muzambilu Saminu,
Sofwan Ibrahim Saleh,
Shafiu Ibrahim Musa,
Gulzar Ahmed,
Muazzam Idris
Publication year - 2021
Publication title -
asian journal of research and reviews in physics
Language(s) - English
Resource type - Journals
ISSN - 2582-5992
DOI - 10.9734/ajr2p/2021/v4i130135
Subject(s) - pseudopotential , semimetal , electronic structure , fermi level , density functional theory , condensed matter physics , context (archaeology) , dirac (video compression format) , fermi surface , physics , electronic band structure , plane wave , transition metal , materials science , chemistry , band gap , quantum mechanics , paleontology , superconductivity , neutrino , biology , electron , biochemistry , catalysis
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.