AVS 52nd International Symposium
    Advanced Surface Engineering Tuesday Sessions
       Session SE-TuP

Paper SE-TuP4
Structure and Bonding of V@sub 2@AlC Studied by Theoretical and Experimental Means

Tuesday, November 1, 2005, 4:00 pm, Room Exhibit Hall C&D

Session: Advanced Surface Engineering Poster Session
Presenter: R. Mertens, RWTH Aachen, Germany
Authors: J.M. Schneider, RWTH Aachen, Germany
R. Mertens, RWTH Aachen, Germany
D. Music, RWTH Aachen, Germany
Correspondent: Click to Email
We have studied V@sub 2@AlC (space group P6@sub 3@/mmc, prototype Cr@sub 2@AlC) by ab initio calculations and used DC magnetron sputtering to synthesize a thin film. The density of states (DOS) of V@sub 2@AlC for antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) configurations are also presented. Based on a comparison of the cohesive energies as well as the DOS for the spin polarized structures, we have identified the FM/AFM configuration to be metastable. According to our partial DOS analysis, V@sub 2@AlC can be described as a strongly coupled nanolaminate [Z. Sun, D. Music, R. Ahuja, S. Li, and J. M. Schneider, Phys. Rev. B 70, 092102 (2004)]. Furthermore, we have observed good agreement between the calculated and measured equilibrium volume.