FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882129" target="_blank" >RIV/60076658:12640/11:43882129 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1142/S021798491102605X" target="_blank" >http://dx.doi.org/10.1142/S021798491102605X</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1142/S021798491102605X" target="_blank" >10.1142/S021798491102605X</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN
Popis výsledku v původním jazyce
The structural, elastic and electronic properties of Ti(2)InC and Ti(2)InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated by the local density approximation (LDA). The calculated ground state properties, including, lattice constants, internal parameters, bulk modulus and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. The effect of pressure, upto 40 GPa,on the lattice constants and the internal parameters is also investigated. Using the total energy-strain technique, we have determined the elastic constants C(ij), which have not been measured yet. The band structure and the density of states (DOS) showthat both materials have a metallic character and Ti(2)InN is more conducting than Ti(2)InC. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of Ti-atom d states with C
Název v anglickém jazyce
FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN
Popis výsledku anglicky
The structural, elastic and electronic properties of Ti(2)InC and Ti(2)InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated by the local density approximation (LDA). The calculated ground state properties, including, lattice constants, internal parameters, bulk modulus and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. The effect of pressure, upto 40 GPa,on the lattice constants and the internal parameters is also investigated. Using the total energy-strain technique, we have determined the elastic constants C(ij), which have not been measured yet. The band structure and the density of states (DOS) showthat both materials have a metallic character and Ti(2)InN is more conducting than Ti(2)InC. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of Ti-atom d states with C
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
BO - Biofyzika
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Ostatní
Rok uplatnění
2011
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Modern Physics Letters B
ISSN
0217-9849
e-ISSN
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Svazek periodika
25
Číslo periodika v rámci svazku
10
Stát vydavatele periodika
SG - Singapurská republika
Počet stran výsledku
15
Strana od-do
747-761
Kód UT WoS článku
000289260200005
EID výsledku v databázi Scopus
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