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