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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00009997" target="_blank" >RIV/60076658:12640/09:00009997 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67179843:_____/09:00342891

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 (DFT) 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 mechan

Název v anglickém jazyce

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

Popis výsledku anglicky

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 (DFT) 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 mechan

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

47

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000273115500026

EID výsledku v databázi Scopus

—