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Title of Journal: J Supercond Nov Magn

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Abbravation: Journal of Superconductivity and Novel Magnetism

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Springer US

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DOI

10.1002/app.24939

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ISSN

1557-1947

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Pressure Induced Transition from NaCl to Wurtzite

Authors: J SierraOrtega G Elizabeth EscorciaSalas Edgardo D GutiérrezSenior Jairo Arbey Rodríguez Martinez
Publish Date: 2012/03/02
Volume: 26, Issue: 7, Pages: 2451-2453
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Abstract

We have carried out firstprinciples calculations to investigate the structural stability of the Zr x Al1−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 x05 a transition phase induced by pressure exists The pressures that induce the transition are about 133 60 and 067 GPa for x=0 1/4 and 1/2 respectively However for x05 such transition does not exist Graphs of Density of States DOS for pressures across the transition are obtained and relevant electronic features are discussed

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