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Electronic structure, phonon spectra and electron–phonon interaction in ScB2
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Image of FIG. 1.
FIG. 1.

Schematic representation of the ScB crystal structure.

Image of FIG. 2.
FIG. 2.

Energy band structure and total DOS [in states/(cell·eV)] of ScB.

Image of FIG. 3.
FIG. 3.

Partial density of states of ScB.

Image of FIG. 4.
FIG. 4.

The calculated hole sheet of the Fermi surface around symmetry point from the 3rd energy band (a) and electron sheet from the 5th energy band (b) in ScB.

Image of FIG. 5.
FIG. 5.

The calculated Fermi surface cross section areas of ScB in the plane perpendicular to the direction and cross symmetry point (a), cross Γ point (c)and in the plane at half distance between and Γ points (b). The cross sections of hole ellipsoids present by full blue curve and red dashed curve for the 3rd and 4th energy bands, respectively. The magenta curves at all three panels show the cross sections of the Fermi surface for the electron sheet corresponding to the 5th energy band.

Image of FIG. 6.
FIG. 6.

The calculated (open red, blue and magenta circles) and experimentally measured (black full squares) angular dependence of the dHvA oscillation frequencies in the compound ScB.

Image of FIG. 7.
FIG. 7.

The calculated angular dependence of the cyclotron masses in ScB (open red, blue and magenta circles) and experimentally measured ones (black full squares).

Image of FIG. 8.
FIG. 8.

Theoretically calculated phonon dispersion curves along Γ– symmetry direction in ScB.

Image of FIG. 9.
FIG. 9.

Theoretically calculated phonon density of states (full blue line) for ScB. The open circles presents the calculated phonon DOS of ScB by Deligoz

Image of FIG. 10.
FIG. 10.

Theoretically calculated Eliashberg function α (ω) of ScB (a)and electron–phonon prefactor α(ω) (b).

Image of FIG. 11.
FIG. 11.

Temperature dependence of electrical resistivity in ScB. Theoretically calculated for the ⟨0001⟩ direction (dashed blue curve) and the basal ⟨ ⟩ direction (full red curve).


Generic image for table
Table I.

Theoretically calculated phonon frequencies (in meV) in the Γ symmetry point for ScB and calculated ones by Deligoz

Generic image for table
Table II.

The values of λ and ω for transition metal diborides.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure, phonon spectra and electron–phonon interaction in ScB2