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Title: Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi{sub 3} (X = C, N): A first-principles investigation

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.
Authors:
;  [1] ; ;  [2]
  1. School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000 (China)
  2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Publication Date:
OSTI Identifier:
22494950
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; ATOMS; CARBIDES; DENSITY OF STATES; ELECTRONIC STRUCTURE; FORMATION HEAT; GROUND STATES; HARDNESS; NITRIDES