Ab Initio Investigation of Nitride in Comparison with Carbide Phase of Superconducting Ti2InX (X = C, N). (14th January 2013)

• Record Type: Journal Article
• Authors: Roknuzzaman, M.; Islam, A. K. M. A.
• Other Names: Durandurdu M. Academic Editor.; Krimmel A. Academic Editor.; Zaikin A. D. Academic Editor.
• Is Part Of: ISRN condensed matter physics. Volume 2013(2013)
• Publication Date: 2013-01-14
• Subjects: Condensed matter -- Periodicals; Condensed matter; Periodicals; Electronic journals; 530.41
• DOI: 10.1155/2013/646042
• Languages: English
• ISSNs: 2090-7397

Abstract

Abstract : The structural, elastic, electronic, thermal, and optical properties of superconducting nanolaminates Ti2 In X ( X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed in comparison with those of carbide phase having T c value half as that of the former. The carbide phase is found to be brittle in nature, while the nitride phase is less brittle. Elastic anisotropy demonstrates that the c -axis is stiffer in Ti2 InN than in Ti2 InC. The band structure and density of states show that these phases are conductors, with contribution predominantly from the Ti 3 d states. The bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient are obtained as a function of temperature and pressure for the first time through the quasiharmonic Debye model with phononic effects. The estimated values of electron-phonon coupling constants imply that Ti2 InC and Ti2 InN are moderately coupled superconductors. The calculated thermal expansion coefficient is in fair agreement with the only available measured value for Ti2 InC. Further the first time calculated optical functions reveal that the reflectivity is high in the IR-visible-UV region up to ~ 10 eV and 12.8 eV for Ti2 InC and Ti2 InN, respectively, showing these to be promising coating materials.