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Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

Reyes-Retana JA, Cervantes-Sodi F - Sci Rep (2016)

Bottom Line: The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results.Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions".MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

View Article: PubMed Central - PubMed

Affiliation: Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.

ABSTRACT
Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

No MeSH data available.


Electronic band structure of magnetic 2D-MX2 semiconductors.SRUP bands are represented in solid blue (spin up) and solid magenta (spin down) lines. FRUP bands are plotted in dashed black lines.
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f5: Electronic band structure of magnetic 2D-MX2 semiconductors.SRUP bands are represented in solid blue (spin up) and solid magenta (spin down) lines. FRUP bands are plotted in dashed black lines.

Mentions: In this last section we present all the compounds that calculated with SRUP are magnetic semiconductors in agreement with ref. 14, specifically T-MnO2, H-ScO2, H-ScS2 and H-ScSe2 (Fig. 5). After the inclusion of the spin orbit interaction the magnetic and semiconductor characters remain, with magnetization(band gap) of 2.98(1.23), 1.0(1.52), 0.97(0.72) and 0.84(0.45) μB(eV) respectively. To explore the effect of spin orbit, the focus is on the regions of the band structure where spin degeneration appears, as previously done for the NiSe2 band degeneration.


Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

Reyes-Retana JA, Cervantes-Sodi F - Sci Rep (2016)

Electronic band structure of magnetic 2D-MX2 semiconductors.SRUP bands are represented in solid blue (spin up) and solid magenta (spin down) lines. FRUP bands are plotted in dashed black lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4837337&req=5

f5: Electronic band structure of magnetic 2D-MX2 semiconductors.SRUP bands are represented in solid blue (spin up) and solid magenta (spin down) lines. FRUP bands are plotted in dashed black lines.
Mentions: In this last section we present all the compounds that calculated with SRUP are magnetic semiconductors in agreement with ref. 14, specifically T-MnO2, H-ScO2, H-ScS2 and H-ScSe2 (Fig. 5). After the inclusion of the spin orbit interaction the magnetic and semiconductor characters remain, with magnetization(band gap) of 2.98(1.23), 1.0(1.52), 0.97(0.72) and 0.84(0.45) μB(eV) respectively. To explore the effect of spin orbit, the focus is on the regions of the band structure where spin degeneration appears, as previously done for the NiSe2 band degeneration.

Bottom Line: The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results.Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions".MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

View Article: PubMed Central - PubMed

Affiliation: Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.

ABSTRACT
Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

No MeSH data available.