Schematic representation of the ScB2 crystal structure.
Energy band structure and total DOS [in states/(cell·eV)] of ScB2.
Partial density of states of ScB2.
The calculated hole sheet of the Fermi surface around A symmetry point from the 3rd energy band (a) and electron sheet from the 5th energy band (b) in ScB2.
The calculated Fermi surface cross section areas of ScB2 in the plane perpendicular to the z direction and cross A symmetry point (a), cross Γ point (c)and in the plane at half distance between A 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.
The calculated (open red, blue and magenta circles) and experimentally measured 25 (black full squares) angular dependence of the dHvA oscillation frequencies in the compound ScB2.
The calculated angular dependence of the cyclotron masses in ScB2 (open red, blue and magenta circles) and experimentally measured ones 25 (black full squares).
Theoretically calculated phonon dispersion curves along Γ–A symmetry direction in ScB2.
Theoretically calculated phonon density of states (full blue line) for ScB2. The open circles presents the calculated phonon DOS of ScB2 by Deligoz et al. 15
Theoretically calculated Eliashberg function α2 F(ω) of ScB2 (a)and electron–phonon prefactor α2(ω) (b).
Temperature dependence of electrical resistivity in ScB2. Theoretically calculated for the ⟨0001⟩ direction (dashed blue curve) and the basal ⟨ ⟩ direction (full red curve).
Theoretically calculated phonon frequencies (in meV) in the Γ symmetry point for ScB2 and calculated ones by Deligoz et al. 15
The values of λ e –ph and ωlog for transition metal diborides.
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