Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Geshi, Masaaki; Kusakabe, Koichi; Nagara, Hitose; Suzuki, N.

doi:10.1103/physrevb.76.054433

Cited by 46 publications

(5 citation statements)

References 30 publications

(23 reference statements)

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“…The resulting total magnetic moment, therefore, is 2µ B per formula unit, also a typical character in half-metallic magnets. This behavior is also in contrast with the results of the ZB CaAs [15], whereas is different from transition metal pnictides where the p character bands have also been found, and for both spin channel they are fulfilled.…”

contrasting

confidence: 82%

Half‐metallic ferromagnetism in wurtzite SrC

Zhang¹,

Yan²,

Li³

2008

Physica Status Solidi (b)

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The first‐principles full potential linearized augmented plane‐wave method within density‐functional theory is used to investigate electronic structure and magnetism of wurtzite (WZ) crystal structure SrC. It is shown that the WZ SrC is a true half‐metallic ferromagnet with a magnetic moment of 2μB per formula unit. The large HM gaps (0.72 eV) and robustness of half‐metallicity with respect to the lattice change make it possible candidate grown epitaxially on appropriate substrates in the form of films thick enough, and therefore should be useful in spintronics and other related applications. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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contrasting

confidence: 82%

Half‐metallic ferromagnetism in wurtzite SrC

Zhang¹,

Yan²,

Li³

2008

Physica Status Solidi (b)

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“…for LiN, NaN, KN, KP and KAs, respectively. One can see that the absolute values of formation energies of the three rocksalt nitrides are considerable, which are comparable with those of rocksalt CaN (−11.2 eV) and SrN (−10.8 eV) [24].…”

Section: Resultsmentioning

confidence: 60%

Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation

Gao¹,

Yao²,

Liu³

et al. 2009

J. Phys.: Condens. Matter

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Recently, sp half-metallic ferromagnetism in alkali metal/alkaline earth pnictides (I/II-V) with zinc blende structure was predicted by first-principles calculations (Sieberer et al 2006 Phys. Rev. B 73 024404). To search for half-metallic ferromagnets with a more stable structure in alkali metal pnictides MX (M = Li, Na, K; X = N, P, As), we apply here first-principles all-electron and pseudopotential-method-based density functional theory to investigate the electronic and magnetic properties of these compounds with rocksalt structure. Five rocksalt compounds are found to be half-metallic ferromagnets with a magnetic moment of 2.00 μ(B)/f.u., and they are more stable energetically than the ones with zinc blende structure, which makes them more promising candidates for the possible growth of half-metallic films or ultrathin films on suitable semiconductor substrates. Furthermore, we show that both lithium- and nitrogen-terminated (111) surfaces of rocksalt lithium nitride retain the bulk half-metallic characteristic, and the surface atomic magnetic moments are enhanced compared to the bulk values.

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“…The last column gives energies of spin polarization of isolated group-V atoms (in eV) [4]. total spin polarization of holes in the valence band [1][2][3][4][5][6][7][8][9][10].…”

Section: Ideal Bulk Systems: II a -V And Ii A -Iv Compoundsmentioning

confidence: 99%

Magnetism of solids resulting from spin polarization of p orbitals

Volnianska

Bogusławski

2010

J. Phys.: Condens. Matter

167

121

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Magnetism in systems that do not contain transition metal or rare earth ions was recently observed or predicted to exist in a wide variety of systems. We summarize both experimental and theoretical results obtained for ideal bulk II-V and II-IV compounds, molecular crystals containing O(2) or N(2) molecules as structural units, as well as for carbon-based materials such as graphite and graphene nanoribbons. Magnetism can be an intrinsic property of a perfect crystal, or it can be induced by non-magnetic dopants or defects. In the case of vacancies, spin polarization is local and results in their high spin states. The non-vanishing spin polarization is shown to originate in the strong spin polarization of the 2p shell of light atoms from the second row of the periodic table.

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Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Cited by 46 publications

References 30 publications

Half‐metallic ferromagnetism in wurtzite SrC

Half‐metallic ferromagnetism in wurtzite SrC

Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation

Magnetism of solids resulting from spin polarization of p orbitals

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