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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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) show that 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 (N)-atom p states. Otherwise, it has been shown that Ti-C and Ti-N bonds are stronger than Ti-In bonds. 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) show that 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 (N)-atom p states. Otherwise, it has been shown that Ti-C and Ti-N bonds are stronger than Ti-In bonds. (en)
Title	FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN (en)
skos:prefLabel	FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN (en)
skos:notation	RIV/60076658:12640/11:43882129!RIV12-MSM-12640___
http://linked.open...avai/predkladatel	Ústav fyzikální biologie
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	199839
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/11:43882129
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic properties; pressure effects; elastic constants; FP-LMTO; MAX phases (en)
http://linked.open.../riv/klicoveSlovo	FP-LMTO MAX phases elastic constants electronic properties pressure effects
http://linked.open...odStatuVydavatele	SG - Singapurská republika
http://linked.open...ontrolniKodProRIV	[95F3E226886F]
http://linked.open...i/riv/nazevZdroje	Modern Physics Letters B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	25
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Baltache, H. Khenata, R. Benayad, N. Litimein, F. Rabah, M. Rached, D.
http://linked.open...ain/vavai/riv/wos	000289260200005
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0217-9849
number of pages	15 (xsd:int)
http://bibframe.org/vocab/doi	10.1142/S021798491102605X
http://localhost/t...ganizacniJednotka	12640
is http://linked.open...avai/riv/vysledek of	FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN FIRST PRINCIPLES STUDY OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF Ti(2)InC and Ti(2)InN

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