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Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations
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10.1063/1.4717730
/content/aip/journal/jap/111/10/10.1063/1.4717730
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/10/10.1063/1.4717730

Figures

Image of FIG. 1.
FIG. 1.

Spin-dependent total density of states of VTe in four different phases (ZB, WZ, RS, and ground-state NA) with ferromagnetic state at equilibrium lattice constants.

Image of FIG. 2.
FIG. 2.

Spin-dependent band structure of rocksalt VTe with ferromagnetic state at equilibrium lattice constant.

Image of FIG. 3.
FIG. 3.

Total energy versus volume per formula unit of VTe in four different phases: ZB, WZ, RS, and ground-state NA. FM and AFM represent the ferromagnetic and antiferromagnetic states, respectively.

Image of FIG. 4.
FIG. 4.

Surface energies of the V- and Te-terminated (111) surfaces of rocksalt VTe as a function of chemical potential of . represents the formation energy of rocksalt VTe.

Image of FIG. 5.
FIG. 5.

Spin-dependent density of states of V and Te atoms at the V- and Te-terminated (111) surfaces and in the bulk rocksalt VTe at equilibrium lattice constant.

Image of FIG. 6.
FIG. 6.

Spin-dependent density of states of V and Te atoms at the V- and Te-terminated (111) surfaces of rocksalt VTe at the lattice constant of rocksalt GeTe.

Tables

Generic image for table
Table I.

The optimized ferromagnetic equilibrium lattice constants of VTe in four different phases: ground-state NiAs (NA), rocksalt (RS), zinc-blende (ZB), and wurtzite (WZ). For comparison, the available experimental and other theoretical results are also presented.

Generic image for table
Table II.

Atomic magnetic moments in the bulk rocksalt VTe, at the V- and Te-terminated (111) surfaces, and at the central-layers of the slabs studied.

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/content/aip/journal/jap/111/10/10.1063/1.4717730
2012-05-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/10/10.1063/1.4717730
10.1063/1.4717730
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