Abstract
The structural and electronic properties of Nb2AlC have been studied using the ab initio pseudopotential approach based on density functional theory. The internal coordinates of Nb atom is determined to be (1/3, 2/3, 0.089). The equilibrium lattice parameters are computed to be a = 3.119 Å and c = 13.92 Å, in good agreement with experimental results. The band structure and density of states reveal that Nb2AlC is an electronic conductor. Both Nb 4d and Al 3p contribute to the electronic properties. Partial density of state indicates that a strong hybridization of Nb 4d and C 2p states. The charge density distribution shows that the Nb and C atoms form a strong NbCNb covalently bonded chain.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
