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Ab-initio výpočty stability struktur sloučenin niklu a dusíku / Ab-initio calculation of structures´ stability of Ni-N compounds

The present thesis is devoted to ab initio study of electronic structure of nickel nitrides NiN, Ni2N, Ni3N and Ni4N. The results are used to predict the most stable structures for each composition. The total energies and the electronic structures are calculated by means of the pseudopotential method implemented in the Abinit code and by full-potential linearized augmented plane wave (FLAPW) method incorporated in the Wien2K code. For the exchange-correlation energy, both the local density approximation (LDA) and generalized approximation (GGA) are employed. We predicted the face centered cubic structure B3 as the most stable modification of NiN, the primitive tetragonal structure C4 as the most stable modification of Ni2N, the hexagonal structure as the most stable modification of Ni3N (in agreement with experimental data) and the primitive cubic structure as the most stable modification of Ni4N.

Identiferoai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:216418
Date January 2008
CreatorsŠárfy, Pavlína
ContributorsVřešťál,, Jan, Šob,, Mojmír
PublisherVysoké učení technické v Brně. Fakulta chemická
Source SetsCzech ETDs
LanguageCzech
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/masterThesis
Rightsinfo:eu-repo/semantics/restrictedAccess

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