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Author Wang, Ni-Na ♦ Lu, Hong-Yan ♦ Shao, Ding-Fu ♦ Lu, Wen-Jian
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ APPROXIMATIONS ♦ ATOMS ♦ CARBIDES ♦ DENSITY OF STATES ♦ ELECTRONIC STRUCTURE ♦ FORMATION HEAT ♦ GROUND STATES ♦ HARDNESS ♦ NITRIDES
Abstract In this paper, we systematically studied the mechanical and electronic properties of a series of antiperovskite-type Ti-based ternary carbides and nitrides AXTi{sub 3} (A = Ba, Ca, In, Sn, Sr, Zn, Cu, Al, Ga, Cd, and La; X = C, N) from first-principles calculations. By calculating the formation energies, elastic constants, and other mechanical parameters, we predicted that 7 carbides ACTi{sub 3} and 7 nitrides ANTi{sub 3} compounds are stable among the 22 compounds. The predicted large Young's modulus and high hardness imply a good mechanical application prospect of AXTi{sub 3}. Particularly, SnNTi{sub 3} was found to show ferromagnetic ground state. For the electronic structure, our results confirm that the compounds are metallic in nature, and the density of states near the Fermi energy is predominately contributed by Ti-3d states. The effect of A- and X-site atom doping on AXTi{sub 3} can be evaluated by rigid band approximation. Our prediction will be useful for the experimental exploration of the new antiperovskite compounds.
ISSN 00218979
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-28
Publisher Place United States
Journal Journal of Applied Physics
Volume Number 119
Issue Number 4


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