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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F11%3A43898485" target="_blank" >RIV/49777513:23520/11:43898485 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1088/0953-8984/23/2/025502" target="_blank" >http://dx.doi.org/10.1088/0953-8984/23/2/025502</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0953-8984/23/2/025502" target="_blank" >10.1088/0953-8984/23/2/025502</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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), andexamine 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 c

Název v anglickém jazyce

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

Popis výsledku anglicky

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), andexamine 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 c

Druh

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

CEP obor

BL - Fyzika plasmatu a výboje v plynech

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Physics: Condensed matter

ISSN

0953-8984

e-ISSN

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Svazek periodika

23

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

025502-1-025502-7

Kód UT WoS článku

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EID výsledku v databázi Scopus

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