Structural, Mechanical, and Electronic Properties of Monoclinic NHN Under Pressure
Brazilian Journal of Physics, ISSN: 1678-4448, Vol: 45, Issue: 4, Page: 399-403
2015
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Article Description
Structural, elastic, mechanical, and electronic properties of monoclinic NHN at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic NHN have been calculated and discussed. The obtained results show that monoclinic NHN is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic NHN behaves in ductile nature with pressure ranging from 0 to 200 GPa.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84933530130&origin=inward; http://dx.doi.org/10.1007/s13538-015-0341-z; http://link.springer.com/10.1007/s13538-015-0341-z; http://link.springer.com/content/pdf/10.1007/s13538-015-0341-z; http://link.springer.com/content/pdf/10.1007/s13538-015-0341-z.pdf; http://link.springer.com/article/10.1007/s13538-015-0341-z/fulltext.html; https://dx.doi.org/10.1007/s13538-015-0341-z; https://link.springer.com/article/10.1007/s13538-015-0341-z
Springer Science and Business Media LLC
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