The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the MB2 (M=Ti and Zr) diborides were investigated from first principles using the full potential linear muffin-tin orbital method. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of optical and x-ray absorption spectra, phonon spectra, electron-phonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved.

The anisotropy of transport function, electronic structure, Fermi surface, phonon spectra, electron–phonon spectral function, orbital dependence of the cyclotron masses, and extremal cross sections of the Fermi surface of Sc were investigated from first principles using the full potential linear muffin‐tin orbital method. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of phonon spectra, electrical resistivity, cyclotron masses, and extremal cross sections of the Fermi surface in high symmetry directions was achieved.

The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the ScB 2 diboride were investigated from first principles using the fully relativistic and full potential linear muffin-tin orbital methods. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of electronphonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved.

Ab initio calculations of the phonon spectrum, spectral function of the electron-phonon interaction, and transport properties (resistivity) of technetium are carried out in the framework of linear response theory. Good agreement with the experimental data is obtained.

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