Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2 and TiB2
- Institute of Metal Physics
- Ames Laboratory
The electronic structure, optical and x-ray absorption spectra, angledependence of the cyclotron masses and extremal cross sections of the Fermisurface, phonon spectra, electron-phonon Eliashberg and transport spectralfunctions, temperature dependence of electrical resistivity of the MB2 (M=Tiand Zr) diborides were investigated from first principles using the fullpotential linear muffin-tin orbital method. The calculations of the dynamicmatrix were carried out within the framework of the linear response theory. Agood 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.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-07CH11358
- OSTI ID:
- 1082855
- Report Number(s):
- IS-J 7956
- Journal Information:
- Physical Review B, Vol. 87, Issue 6
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electron/phonon coupling in group-IV transition-metal and rare-earth nitrides
Electron-phonon coupling, oxygen isotope effect, and superconductivity in Ba sub 1-x K sub x BiO sub 3