文章基本信息

标题：Ni-rich Nitrides ANNi 3 (A = Pt, Ag, Pd) in Comparison with Superconducting ZnNNi 3
其他标题：Ni-rich Nitrides ANNi3 (A = Pt, Ag, Pd) in Comparison with Superconducting ZnNNi3
作者：M. A. Ali ; A. K. M. A. Islam ; M. S. Ali 等
期刊名称：Journal of Scientific Research
印刷版ISSN：2070-0237
电子版ISSN：2070-0245
出版年度：2012
卷号：4
期号：1
页码：1
DOI：10.3329/jsr.v4i1.9026
语种：English
出版社：Rajshahi University
摘要：This article reports on the elastic, electronic and optical properties of predicted Ni-rich nitrides ANNi3 (A= Pt, Ag, Pd) in comparison with isostructural superconducting counterpart ZnNNi3. We have used first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The independent elastic constants (C11, C12, and C44), bulk modulus B, compressibility K, shear modulus G, and Poisson’s ratio υ, as well as the band structures, total and partial densities of states and finally the optical properties of ANNi3 have been calculated. The results are then analyzed and compared with those of the superconducting ZnNNi3. The electronic band structures of the three compounds show metallic behavior with a high density of states at the Fermi level in which Ni 3d states dominate just like the superconducting ZnNNi3. Analysis of Tc expression using available parameter values suggests that the three compounds are less likely to be superconductors. Optical reflectivity spectra indicate that all the compounds have the potential to be used as a coating to remove solar heating.Keywords: ANNi3; Ab initio calculations; Elastic properties; Electronic band structure; Optical properties.© 2012 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi: http://dx.doi.org/10.3329/jsr.v4i1.9026J. Sci. Res. 4 (1), 1-10 (2012)
关键词：Physics;ANNi3; Ab initio calculations; Elastic properties; Electronic band structure; Optical properties.