Pressure Induced Transition from NaCl to Wurtzite Phases of the New Hard Coating ZrxAl1−xN

Pressure Induced Transition from NaCl to Wurtzite Phases of the New Hard Coating ZrxAl1−xN

We have carried out first-principles calculations to investigate the structural stability of the Zr x Al 1− x N for several x values in sodium chloride and wurtzite structures. The Density Functional Theory (DFT), such as is implemented in the wien2k code was used and its is found that for x 0.5, su...

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Veröffentlicht in:Journal of superconductivity and novel magnetism 2013-07, Vol.26 (7), p.2451-2453
Hauptverfasser: Sierra-Ortega, J., Escorcia-Salas, G. Elizabeth, Gutiérrez-Senior, Edgardo D., Martinez, Jairo Arbey Rodríguez
Format: Artikel
Sprache:eng
Schlagworte:
Characterization and Evaluation of Materials
Condensed Matter Physics
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Magnetic Materials
Magnetism
Methods of electronic structure calculations
Original Paper
Physics
Physics and Astronomy
Strongly Correlated Systems
Superconductivity
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Zusammenfassung:We have carried out first-principles calculations to investigate the structural stability of the Zr x Al 1− x N for several x values in sodium chloride and wurtzite structures. The Density Functional Theory (DFT), such as is implemented in the wien2k code was used and its is found that for x 0.5, such transition does not exist. Graphs of Density of States (DOS) for pressures across the transition are obtained and relevant electronic features are discussed.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-012-1441-4