Publication details

Hledání základního stavu nitridů niklu NiN a Ni2N pomocí kvantově-mechanických výpočtů

Title in English Determining gound state of nickel nitrides NiN and Ni2N with the help of quantum-mechanical calculations
Authors

ELSTNEROVÁ Pavlína FRIÁK Martin ŠOB Mojmír NEUGEBAUER Jorg

Year of publication 2011
Type Article in Proceedings
Conference Víceúrovňový design pokrokových materiálů 2011 (sborník doktorské konference)
MU Faculty or unit

Faculty of Science

Citation
Field Solid matter physics and magnetism
Keywords nitrides; ab initio calculations; electronic structure; stability
Description We have employed quantum mechanical calculations to identify ground-state structures of nickel nitrides NiN and Ni2N for which experimental data are lacking. In total 19 crystalline phases have been calculated for which not only thermodynamic but also structural and selected elastic properties have been determined. Employing density functional theory (DFT) methods, the total energies were calculated by means of a pseudopotential approach implemented in the VASP code and selected states were benchmarked by the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the WIEN2k code. For the exchange-correlation energy the generalized gradient approximation (GGA) has been used.
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