FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2011

Confidentiality

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

Name of the periodical

Modern Physics Letters B

ISSN

0217-9849

e-ISSN

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Volume of the periodical

25

Issue of the periodical within the volume

10

Country of publishing house

SG - SINGAPORE

Number of pages

15

Pages from-to

747-761

UT code for WoS article

000289260200005

EID of the result in the Scopus database

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