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  • 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/riv/aktivita
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  • Z(MSM4977751302)
http://linked.open...iv/cisloPeriodika
  • 2
http://linked.open...vai/riv/dodaniDat
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  • 184272
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  • RIV/49777513:23520/11:43898485
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  • Bonding structure; Electronic band structure; Ab initio calculations; ZrSiN materials (en)
http://linked.open.../riv/klicoveSlovo
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
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http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 23
http://linked.open...iv/tvurceVysledku
  • Houška, Jiří
  • Kos, Šimon
http://linked.open...n/vavai/riv/zamer
issn
  • 0953-8984
number of pages
http://bibframe.org/vocab/doi
  • 10.1088/0953-8984/23/2/025502
http://localhost/t...ganizacniJednotka
  • 23520
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