| dc.contributor.author | Isiaho S. L., Otunga H. O.,Rapando B. W | |
| dc.date.accessioned | 2022-02-01T12:45:55Z | |
| dc.date.available | 2022-02-01T12:45:55Z | |
| dc.date.issued | 2020 | |
| dc.identifier.issn | :2458-9403 | |
| dc.identifier.uri | https://repository.maseno.ac.ke/handle/123456789/4839 | |
| dc.description.abstract | The structural, electronic and
magnetic properties of NbN are studied by ab initio method by considering the four polymorphs
{B1 (rock salt), B4 (wurtzite), B81 (NiAs) and Bh
(WC-type)} of NbN. The results show that
structurally, B81 is more stable since it has the
least total energy per formula unit volume. The
enthalpies of the polymorphs in relation to
pressure increases from B81<B4<Bh<B1
respectively. It is also observed that the four
structures have negative enthalpies; meaning
they can be produced at ambient conditions. The
calculated density of states and band structures
indicate that the four polymorphs are metallic,
while the magnetic moment implies that the four
are non-magnetic. | en_US |
| dc.subject | Polymorphs, Structural property, Electronic property, Magnetic property, Fermi level, Magnetic moment | en_US |
| dc.title | Structural, Magnetic And Electronic Properties Of NbN Polymorphs By Ab-Initio Study | en_US |
| dc.type | Article | en_US |
