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First-principles prediction of half-metallic ferromagnetism in five transition-metal chalcogenides: The case of rocksalt structure
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10.1063/1.4724339
/content/aip/journal/jap/111/11/10.1063/1.4724339
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4724339

Figures

Image of FIG. 1.
FIG. 1.

Spin-polarized total density of states for rocksalt CrTe, VPo, CrPo, CrSe, VTe, and MnSe at their equilibrium lattice constants with ferromagnetic state.

Image of FIG. 2.
FIG. 2.

Spin-polarized band structure of rocksalt CrPo with ferromagnetic state.

Image of FIG. 3.
FIG. 3.

Total energies as a function of volumes per formula unit for representative CrSe, CrTe, and VPo in four different phases: RS, ZB, WZ, and ground-state NA. Note that these energies are the relative values to that of ground-state NA phase, and FM and AFM represent ferromagnetic and antiferromagnetic states, respectively.

Image of FIG. 4.
FIG. 4.

Spin-polarized atomic density of states at the Cr- and Po-terminated (111) surfaces and the central-layers of the two different slabs used for rocksalt CrPo at the equilibrium lattice constant. The atom-resolved density of states in bulk rocksalt CrPo are also presented (red lines).

Image of FIG. 5.
FIG. 5.

Spin-polarized total density of states with GGA+SOC for rocksalt CrSe, VTe, CrTe, VPo, and CrPo at their equilibrium lattice constants.

Tables

Generic image for table
Table I.

The optimized equilibrium lattice constants (a0) and the total magnetic moments (M) per formula unit for the eighteen rocksalt TM-PCs (TM = V, Cr, and Mn; PC = As, Sb, Bi, Se, Te, and Po) in the ferromagnetic state.

Generic image for table
Table II.

The calculated results for five half-metallic compounds predicted and experimental MnTe: the total energy differences per formula unit between antiferromagnetic and ferromagnetic states for RS phase (EA-F), and between ferromagnetic RS phase and ground-state NA phase (ER-N). The cohesive energies (EC) and the bulk modulus (B) for RS phase.

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/content/aip/journal/jap/111/11/10.1063/1.4724339
2012-06-04
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles prediction of half-metallic ferromagnetism in five transition-metal chalcogenides: The case of rocksalt structure
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4724339
10.1063/1.4724339
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