Browsing by Subject "Conduction-band minimum"

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    Electronic structure of half-metallic ferromagnet Co2MnSi at high-pressure
    (Springer New York LLC, 2010) Gökoǧlu, G.; Gülseren, O.
    In this study, first principles calculation results of the half-metallic ferromagnetic Heusler compound Co2MnSi are presented. All calculations are based on the spin-polarized generalized gradient approximation (σ-GGA) of the density functional theory and ultrasoft pseudopotentials with plane wave basis. Electronic structure of related compound in cubic L21 structure is investigated up to 95 GPa uniform hydrostatic pressure. The half-metal to metal transition was observed around ∼70 GPa together with downward shift of the conduction band minimum (CBM) and a linear increase of direct band gap of minority spins at Γ-point with increasing pressure. The electronic density of states of minority spins at Fermi level, which are mainly due to the cobalt atoms, become remarkable with increasing pressure resulting a sharp decrease in spin polarization ratio. It can be stated that the pressure affects minority spin states rather than that of majority spins and lead to a slight reconstruction of minority spin states which lie below the Fermi level. In particular, energy band gap of minority spin states in equilibrium structure is obviously not destroyed, but the Fermi level is shifted outside the gap.
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    Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers
    (American Institute of Physics Inc., 2017) Yelgel, C.; Yelgel, Ö. C.; Gülseren, O.
    In this study, we investigate the structural and electronic properties of MoS2, WS2, and WS2/MoS2 structures encapsulated within hexagonal boron nitride (h-BN) monolayers with first-principles calculations based on density functional theory by using the recently developed non-local van der Waals density functional (rvv10). We find that the heterostructures are thermodynamically stable with the interlayer distance ranging from 3.425 Å to 3.625 Å implying van der Waals type interaction between the layers. Except for the WS2/h-BN heterostructure which exhibits direct band gap character with the value of 1.920 eV at the K point, all proposed heterostructures show indirect band gap behavior from the valence band maximum at the Γ point to the conduction band minimum at the K point with values varying from 0.907 eV to 1.710 eV. More importantly, it is found that h-BN is an excellent candidate for the protection of intrinsic properties of MoS2, WS2, and WS2/MoS2 structures.