About: Ab initio modelling of complex amorphous transition-metal-based ceramics

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Binary and ternary amorphous transition metal (TM) nitrides and oxides are of high interest because of their suitability for diverse applications ranging from high-temperature machining to production of optical filters or electrochromic devices. In the present work, we report ab initio calculations of the structure and electronic structure of ZrSiN materials. We focus on the methodology needed for the interpretation and automatic analysis of the bonding structure, on the effect of the length of the calculation on the convergence of individual quantities of interest, and on the electronic structure of materials. We observe an appearance of valence p states of TM atoms in the electronic spectra of such systems (not only ZrSiN but also NbOx and WAuO), and examine the importance of the p states for the character of the bonding as well as for facilitating the bonding analysis. The results show both the physical phenomena and the computational methodology valid for a wide range of TM-based ceramics. Binary and ternary amorphous transition metal (TM) nitrides and oxides are of high interest because of their suitability for diverse applications ranging from high-temperature machining to production of optical filters or electrochromic devices. In the present work, we report ab initio calculations of the structure and electronic structure of ZrSiN materials. We focus on the methodology needed for the interpretation and automatic analysis of the bonding structure, on the effect of the length of the calculation on the convergence of individual quantities of interest, and on the electronic structure of materials. We observe an appearance of valence p states of TM atoms in the electronic spectra of such systems (not only ZrSiN but also NbOx and WAuO), and examine the importance of the p states for the character of the bonding as well as for facilitating the bonding analysis. The results show both the physical phenomena and the computational methodology valid for a wide range of TM-based ceramics. (en)
Title	Ab initio modelling of complex amorphous transition-metal-based ceramics Ab initio modelling of complex amorphous transition-metal-based ceramics (en)
skos:prefLabel	Ab initio modelling of complex amorphous transition-metal-based ceramics Ab initio modelling of complex amorphous transition-metal-based ceramics (en)
skos:notation	RIV/49777513:23520/11:43898485!RIV12-MSM-23520___
http://linked.open...avai/predkladatel	Fakulta aplikovaných věd
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM4977751302)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Houška, Jiří Kos, Šimon
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	Západočeská univerzita v Plzni / Fakulta aplikovaných věd
http://linked.open...dnocenehoVysledku	184272
http://linked.open...ai/riv/idVysledku	RIV/49777513:23520/11:43898485
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Bonding structure; Electronic band structure; Ab initio calculations; ZrSiN materials (en)
http://linked.open.../riv/klicoveSlovo	Ab initio calculations Bonding structure Electronic band structure ZrSiN materials
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4B5A22B0D59D]
http://linked.open...i/riv/nazevZdroje	Journal of Physics: Condensed matter
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	23
http://linked.open...iv/tvurceVysledku	Houška, Jiří Kos, Šimon
http://linked.open...n/vavai/riv/zamer	Procesy ve výbojovém plazmatu a nové tenkovrstvé materiály s unikátními vlastnostmi
issn	0953-8984
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1088/0953-8984/23/2/025502
http://localhost/t...ganizacniJednotka	23520
is http://linked.open...avai/riv/vysledek of	Ab initio modelling of complex amorphous transition-metal-based ceramics Ab initio modelling of complex amorphous transition-metal-based ceramics

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