Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2 and TiB2

The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotronmasses 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 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 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. DOI: 10.1103/PhysRevB.87.064305