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

Gao, Guoying; Yao, K.L.; Liu, Z L; Yao, Min; Zhang, J; Fan, S W; Zhang, D H

doi:10.1088/0953-8984/21/27/275502

Cited by 26 publications

(13 citation statements)

References 35 publications

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“…13 These results were independently confirmed by Yan, 14 and by Gao and collaborators who have also shown that among the alkali metal phosphides and arsenides, only KP and KAs are half-metallic ferromagnets. 15 Finally, Gao et al have also studied the alkali-metal sulfides (Li, Na, K)S which exhibited a total spin magnetic moment of 1 B as expected by the SP rule for both the ZB and the energetically-favored RS structures. 16 Gao and collaborators have studied a series of alkalineearth metal compounds with the IVth column elements and found that all CaSi, CaGe, CaC, SrC and BaC in the ZB structure are half-metals.…”

Section: Overview Of Recent Literaturementioning

confidence: 97%

First-Principles Computed Electronic and Magnetic Properties of Zincblende Alkaline-Earth Pnictides

Özdoğan¹,

Galanakis²

2012

j adv phys

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Employing first-principles electronic structure calculations, we study the magnetic and electronic properties of the XY (X = Mg, Ca, Sr and Y = N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth metal monopnictides are found to be half-metallic with a total spin magnetic moment per formula unit of 1.0 B . In the case of the Mg alloys the p-d hybridization effect is much weaker and only MgN is a half-metal. Electron counting of the bands explains the Slater-Pauling behavior exhibited by the total spin magnetic moment. We also study for these alloys the effect of deformation taking into account both the cases of hydrostatic pressure and tetragonalization keeping constant either the in-plane lattice parameters or the unit cell volume. Even large degrees of deformation only marginally affect the electronic and magnetic properties of these alloys. Finally, we show that this stands also for the rocksalt structure. Our results suggest that alkaline-earth metal monopnictides are promising materials for magnetoelectronic applications.

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Section: Overview Of Recent Literaturementioning

confidence: 97%

First-Principles Computed Electronic and Magnetic Properties of Zincblende Alkaline-Earth Pnictides

Özdoğan¹,

Galanakis²

2012

j adv phys

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“…Recently, one kind of HMF materials has been predicted which are related to s and p electrons [4][5][6][7]. The d 0 magnetic system based on s and p electrons was theoretically confirmed in a number of perfect crystals such as ideal bulk I A -V, I A -IV, II A -V and II A -IV compounds [8][9][10][11][12], molecular crystals containing O 2 or N 2 molecules as structural units, carbon based materials such as graphite and grapheme nanoribbons, and magnetic materials obtained by doping nonmagnetic sp compounds (chalcogenides, pnictides, and borides of nontransition sp elements), or nanostructures (BN, AIN, and MgO nanotubes) with nonmagnetic sp impurities or nanostructures involving structural vacancies or topological defects (see recent reviews [13] and [14]). This class of magnetic systems not containing transition metal or rare earth ions has been predicted to have a different mechanism of the magnetism, which is related to s and p rather than to d or f atomic orbitals.…”

Section: Introductionmentioning

confidence: 95%

First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure

Qing-Sheng

Zhao

2012

J Supercond Nov Magn

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Using the first-principles method based on the density functional theory, we investigated the magnetic stability of sp half-metal ferromagnets SrC and BaC in rocksalt (RS), zincblende (ZB), and nickel arsenide (NA) structures under external pressure. The magnetic moments, total energy of magnetic and nonmagnetic phases, and lattice constants are calculated as a function of the applied pressure. The calculations show the occurrence of pressure-induced magnetic phase transitions which are mainly resulted from the band widening of anion p states. It is also confirmed that for both SrC and BaC, the rocksalt structure is the most stable phase among the three phases.

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“…Moreover, A few studies have been performed on the surface properties of CaC [29] and the surface properties of the Ca and Sr nitrides and interfaces with binary semiconductors [30].…”

Section: Introductionmentioning

confidence: 99%

Half-metallic Ferromagnetism in the Rocksalt and Zincblende NaX (X=O, S, Se, Te, and Po)

Ahmadian

2012

J Supercond Nov Magn

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The first-principles full potential linearized augmented plane wave method within spin-polarized density functional theory was used to investigate the structural, electronic, and magnetic properties of NaX compounds in the NiAs, rocksalt (RS), and zincblende (ZB) phases. The results showed that in all compounds, the stable state phase is a nonmagnetic (NM) NiAs structure except for NaO in which the stable state phase is a ferromagnetic (FM) RS structure. The ZB NaX (X = O, S, Se, Te, and Po) and RS NaX (X = O, S, and Se) structures are half-metallic (HM) ferromagnets with an integer magnetic moment of 1μ B per formula unit. The half-metallicity originates from hybridization between X p and Na s and p states. The ZB NaO compound is a very robust half-metal which has the HM band gap of 1.25 eV and maintains HM characteristic up to above 40% of the lattice constant contraction. The half-metallicity is also found up to the lattice constant contraction of about 26.3%, 19.6%, 10.4%, and 7.5% for ZB NaS, NaSe, NaTe, and NaPo and 27.1%, 6.4%, and 1.7% for RS NaO, NaS, and NaSe, respectively. The robustness of half-metallicity with respect to the lattice contraction in the HM NaX compounds and their compatibility with the binary semiconductors make them suitable candidates in spintronic applications.

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

Cited by 26 publications

References 35 publications

First-Principles Computed Electronic and Magnetic Properties of Zincblende Alkaline-Earth Pnictides

First-Principles Computed Electronic and Magnetic Properties of Zincblende Alkaline-Earth Pnictides

First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure

Half-metallic Ferromagnetism in the Rocksalt and Zincblende NaX (X=O, S, Se, Te, and Po)

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