Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC

0342891 - ÚVGZ 2011 RIV NL eng J - Journal Article
Kanoun, M. B. - Reshak, Ali H - Goumri-Said, S.
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC.
Computational Materials Science. Roč. 47, č. 2 (2009), s. 491-500. ISSN 0927-0256. E-ISSN 1879-0801
Institutional research plan: CEZ:AV0Z60870520
Keywords : Ceramic max
Subject RIV: BO - Biophysics
Impact factor: 1.522, year: 2009

In this work, we investigate structural parameters, elastic stiffness, electronic, bonding and optical properties of four 211 MAX phases compounds, Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC. These systems exhibit nanolaminated structure where MC layers are interleaved with Sn. We employ first-principles calculations based on density functional theory by means of two methods, the full-potential linearized augmented plane-wave and plane-wave pseudopotential. Geometrical optimization of the unit cell is found in good agreement with the available experimental data. Electronic and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. The optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of these ceramics.
Permanent Link: http://hdl.handle.net/11104/0185500