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Structural instability of epitaxial zinc-blende vanadium pnictides and chalcogenides for half-metallic ferromagnets
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10.1063/1.2973203
/content/aip/journal/jap/104/5/10.1063/1.2973203
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/5/10.1063/1.2973203

Figures

Image of FIG. 1.
FIG. 1.

Density of states (DOS) for (a) VTe and (b) VS under isotropic (solid lines) and biaxial (dashed lines) strains. The imposed isotropic and biaxial compression strains in the (001) plane are all 0.1 for VTe, but the expansion for VS. Spin-up (down) DOS is denoted by positive (negative) values, and the Fermi level is set to zero.

Image of FIG. 2.
FIG. 2.

Changes of the VBM (square) and CBM (circle) in the minority spin channel with respect to the substrate lattice. The Fermi level is set to zero. is the equilibrium lattice constant of the ZB-type structure. (The results of VP at a substrate lattice greater than are not shown in the plot since it becomes paramagnetic.)

Image of FIG. 3.
FIG. 3.

PDOS for VAs for different substrate lattices under the epitaxial growth condition.

Image of FIG. 4.
FIG. 4.

The possible structural match patterns at the interface of NiAs-type and ZB-type structures. The planes could be translated to other high symmetry sites with an equivalent mismatching area rate.

Image of FIG. 5.
FIG. 5.

The mismatching rate of (a) VTe and (b) VS in relation to the substrate lattice constants for different match patterns. The optimal interface match pattern is highlighted by the shadows.

Image of FIG. 6.
FIG. 6.

The calculated isotropic (solid lines) and biaxial (dashed lines) total energies for both ZB- and NiAs-type structures, with FM and AFM spin arrangements denoted by green and black lines, respectively. (The isotropic energies of VP, VAs, and VS are not plotted for the pattern, which is actually a shift of another pattern along the axis.)

Image of FIG. 7.
FIG. 7.

.The mismatching rate of (a) CrTe and (b) MnSb. The calculated isotropic (solid lines) and biaxial (dashed lines) total energies of (c) CrSe and (d) MnSb for both ZB- and NiAs-type structures, with FM and AFM spin arrangements denoted by green and black lines, respectively. (The isotropic energy of NiAs-type structures is not plotted.)

Tables

Generic image for table
Table I.

The predicted lattice constants and magnetic moment of the vanadium pnictides and chalcogenides with the equilibrium ZB structure. Other theoretical results from the literature are also listed for comparison.

Generic image for table
Table II.

The lattice constants and the value of the NiAs-type structure of the six V pnictides and chalcogenides. The calculated magnetic properties at the ground states are also listed.

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/content/aip/journal/jap/104/5/10.1063/1.2973203
2008-09-05
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural instability of epitaxial zinc-blende vanadium pnictides and chalcogenides for half-metallic ferromagnets
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/5/10.1063/1.2973203
10.1063/1.2973203
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