کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561292 | 1513942 | 2013 | 5 صفحه PDF | دانلود رایگان |

We report a first-principles study of the hypothetical RbN and CsN compounds. The spin-polarized calculations indicate that these materials are half-metallic ferromagnets and exhibit an integer magnetic moment of 2μB. The most important property in these alkaline metal nitrides is that the half-metallicity is originated from the polarization of the p-N orbitals not present in the conventional transition metal or rare earth nitrides. We find also that the half-metallicity is maintained in the zinc-blende structure on a wide range of lattice constant. This offers the possibility to growth such materials on various semiconductor substrates.
► We perform first-principles calculations on the magnetic properties of RbN and CsN.
► These hypothetical compounds are half-metal ferromagnets in their stable structure.
► The magnetism is due to the polarization of holes at the p-N states.
► The half-metallicity is maintained in the zinc-blende structure.
Journal: Computational Materials Science - Volume 67, February 2013, Pages 287–291