2011/08/02 by M. M. Hossain, Hossain, M. M., M. S. Ali +3
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1108.0553
9 pages, 6 figures, 2 tables
arxiv created 2011/08/02 · arxiv updated 2011/08/03
We study a newly predicted layered-ternary compound Ti4SiN3 in its α- and β-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A = Si, Al; X = N, C). The results show that the hypothetical Ti4SiN3 shows an improved behavior of the resistance to shape change and uniaxial tensions and a slight elastic anisotropy. The electronic band structures for both α- and β-Ti4SiN3 show metallic conductivity in which Ti 3d states dominate. The hybridization peak of Ti 3d and N 2s lies lower in energy than that of Ti 3d and Si 3p states which suggests that the Ti 3d - N 2s bond is stronger than the Ti 3d - Si 3p bond. Using band structure we discuss the origin of different features of optical properties. The α-phase of predicted compound has improved behavior in reflectivity compared to those of similar types of compounds. Keywords: Ternary nitride; First-principles; Mechanical properties; Electronic band structure; Optical properties