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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language 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), 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

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

BL - Plasma physics and discharge through gases

OECD FORD branch

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Project

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Continuities

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

Journal of Physics: Condensed matter

ISSN

0953-8984

e-ISSN

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Volume of the periodical

23

Issue of the periodical within the volume

2

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

025502-1-025502-7

UT code for WoS article

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EID of the result in the Scopus database

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