A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

Gao, Guoying; Yao, K.L.; Liu, Z.L.; Zhang, Jun; Yao, Min; Fan, S. W.

doi:10.1016/j.physleta.2007.09.064

Cited by 41 publications

(9 citation statements)

References 33 publications

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“…Furthermore, we add a vacuum of 15 Å above the surfaces in order to avoid interactions with each other. The lattice constants used to construct the (111) surfaces for rocksalt CaN and SrN are our previous calculated values of 5.03 and 5.40 Å, respectively [28], which are almost the same as other theoretical values of 5.0 and 5.40 Å [27].…”

Section: Surface Relaxation and Surface Stabilitysupporting

confidence: 80%

“…The structural stability of alkaline-earth pnictides and carbides is still open. Recently, several research groups [27][28][29] extended the previous studies on d 0 half-metals of alkalineearth pnictides and carbides with ZB structure to the rocksalt structure, and found that rocksalt CaN, SrN, BaN, SrC, and BaC exhibit d 0 HM ferromagnetism, and importantly, the rocksalt structure is energetically more stable than the ZB structure. Volnianska et al [27] and Gao et al [29] proposed the possible epitaxial growth of rocksalt CaN, SrN, BaN, SrC, and BaC thin films or multilayers on the substrates of InN, GaP, GaAs, PbS, and PbSe, respectively.…”

Section: Introductionmentioning

confidence: 97%

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Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study

Gao

Yao

2011

J. Phys.: Condens. Matter

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Recent theoretical studies indicate that metastable rocksalt CaN, SrN, and BaN exhibit half-metallic ferromagnetism (Volnianska and Boguslawski 2007 Phys. Rev. B 75 224418; Gao et al 2008 Phys. Lett. A 372 1512), and further experiments confirm the existence of self-assembled metastable CaN nanostructures (Liu et al 2008 Surf. Sci. 602 1844). We here use the first-principles method based on density functional theory to investigate the structural, electronic, and magnetic properties of the (111) surfaces of CaN and SrN and the interfaces of CaN/InN(111) and SrN/GaP(111). The surface stability from the calculated surface energy indicates that the N-terminated (111) surface is more stable than the Ca (Sr)-terminated (111) surface in the N-rich environment. For CaN and SrN, both anion- and cation-terminated (111) surfaces preserve the half-metallic characteristics of the bulk. Interfacial studies indicate that the half-metallicity of bulk CaN is retained in two of the four possible configurations of the CaN/InN(111) interface, while for the interface of SrN/GaP(111) only one interfacial configuration shows half-metallicity. Furthermore, we assess the interfacial adhesive strength for all the possible different configurations of the interfaces studied here by calculating the interface adhesion energies.

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Section: Surface Relaxation and Surface Stabilitysupporting

confidence: 80%

Section: Introductionmentioning

confidence: 97%

Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study

Gao

Yao

2011

J. Phys.: Condens. Matter

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“…Volnianska and Boguslawski have also considered the case of rocksalt, NiAs and Zn 3 P 2 structures, and have shown that the rocksalt structure is the most stable while spin polarization is more stable for nitrides [8]. Similar work by Gao et al has confirmed that only nitrides retain the half-metallic character in the rocksalt structure [9]. Gao and collaborators also studied the case of II-VI zincblende compounds where the VI-column element is C, Si or Ge [10][11][12] while a study of SrC also in the wurtzite structure exists in the literature [13].…”

Section: Introductionmentioning

confidence: 86%

Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic sp-electron ferromagnets: the case of CaZ (Z = N, P, As, Sb)

Laref¹,

Şaşıoğlu²,

Galanakis³

2011

J. Phys.: Condens. Matter

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Using first-principle calculations in conjunction with the frozen-magnon technique we have calculated the exchange interactions and spin-wave dispersions in the series of the zincblende half-metallic II-V (CaZ, Z = N, P, As, Sb) ferromagnets. The calculated exchange constants are used to estimate the Curie temperature within the random phase approximation. The large Stoner gap in these alloys gives rise to well-defined undamped spin waves throughout the Brillouin zone. Moreover we show that the spin-wave stiffness constants for the considered systems are among the largest available for local moment ferromagnets. The predicted Curie temperature of half-metallic CaN is noticeably higher than the room temperature with respect to the other compounds, and thus we propose CaN as a promising candidate for future applications in spintronic devices.

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“…More recently, NaX (X ¼O, S, Se, Te and Po) [27] has been found to be half metallicity. In addition, Heusler structural GeKCa and SnKCa [28], Mg-or Ca-doped AlN [29] and SnO 2 [30], alkali dioxide RbO 2 [31], and some alkalineearth carbides and nitrides are also confirmed the existence of half metallicity [32][33][34]. Among these HMF, especially, MgN has attracted considerable attention due to its high Curie temperature and fabricated probably [35].…”

Section: Introductionmentioning

confidence: 88%

Investigations on the defects of MgN within coherent potential approximation

Wei¹,

Chu²,

Sun³

et al. 2015

Physica B: Condensed Matter

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A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

Cited by 41 publications

References 33 publications

Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study

Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study

Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic sp-electron ferromagnets: the case of CaZ (Z = N, P, As, Sb)

Investigations on the defects of MgN within coherent potential approximation

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