Počet záznamů: 1
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
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SYSNO ASEP 0342891 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC Tvůrce(i) Kanoun, M. B. (BE)
Reshak, Ali H (UEK-B)
Goumri-Said, S. (BE)Celkový počet autorů 3 Zdroj.dok. Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 47, č. 2 (2009), s. 491-500Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Ceramic max Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000273115500026 DOI 10.1016/j.commatsci.2009.09.015 Anotace 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. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
Počet záznamů: 1