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Half-metallic ferromagnetism in wurtzite ScM (M=C, Si, Ge, and Sn): Ab initio calculations
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10.1063/1.4775680
/content/aip/journal/apl/102/2/10.1063/1.4775680
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/2/10.1063/1.4775680

Figures

Image of FIG. 1.
FIG. 1.

Relative total energy as a function of the volume per formula unit for wurtize ScM (M = C, Si, Ge, and Sn) compounds are illustrated in (a), (b), (c), and (d), respectively. The blue and red lines represent the paramagnetic and ferromagnetic states.

Image of FIG. 2.
FIG. 2.

Spin-polarized band structure of wurtize ScM (M = C, Si, Ge, and Sn) at their predicted equilibrium lattice constants are shown in (a), (b), (c), and (d), respectively. The red (green) lines represent the majority (minority) channels, and the horizontal short dash dot line indicates the Fermi level at 0 eV.

Image of FIG. 3.
FIG. 3.

Spin-resolved total and partial density of states for wurtize ScM (M = C, Si, Ge, and Sn) at their predicted equilibrium lattice constants are shown, respectively. The green, red, and blue lines represent the total, Sc-d and M-p states, and the vertical short dash dot lines indicate the Fermi level at 0 eV.

Image of FIG. 4.
FIG. 4.

Spin-resolved total and partial density of states for ScC/InN, ScSi/CdS, ScGe/InP, and ScSn/CdTe are plotted in (a), (b), (c), and (d), respectively. The black, red, and blue lines represent the total, Sc-d and M-p states, and the vertical short dot lines indicate the Fermi level at 0 eV.

Tables

Generic image for table
Table I.

The calculated equilibrium lattice constants a/c, bulk modulus B, energy difference ΔE = EAFM-EFM (between AFM and FM states), majority-spin gaps GMAJ, HM gaps GHM, and cohesive energy EC and heat of formation Hf for ScM series compounds. The results are done with the predicted equilibrium lattice constants, respectively.

Generic image for table
Table II.

The calculated magnetic moments in the unit of μB, the Sc atom moment MSc, M atom moment MM, interstitial moment Mint, and the unit cell magnetic moments Mtot, for the ScM compounds. The results are done with the predicted equilibrium lattice constants, respectively.

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/content/aip/journal/apl/102/2/10.1063/1.4775680
2013-01-14
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Half-metallic ferromagnetism in wurtzite ScM (M=C, Si, Ge, and Sn): Ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/2/10.1063/1.4775680
10.1063/1.4775680
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