Loading...
Please wait, while we are loading the content...
Real-space TB-LMTO spin-polarized self-consistent calculations of the electronic structure of the amorphous alloys Ni-B, Fe-B and Zr-Be
| Content Provider | Scilit |
|---|---|
| Author | Bratkovsky, A. M. Smirnov, A. V. |
| Copyright Year | 1993 |
| Description | Journal: Journal of Physics: Condensed Matter The first-principles tight-binding (TB)-LMTO method is used for self-consistent calculations of the electronic structure of the amorphous $Fe_{80}B_{20}$, $Ni_{100-x}B_{x}$ and $Zr_{x}Be_{100-x}$ alloys in combination with the recursion method. Realistic structure models were constructed with the use of the Monte Carlo method. The electron density has been calculated self-consistently for the given amorphous structures. The authors describe their results for the electronic structure of amorphous $Fe_{80}B_{20}$, which is a typical transition-metal-metalloid glass. In the paramagnetic phase it has a generic double-peak structure close to the Fermi level formed by non-bonding Fe d orbitals, with a bonding B p-Fe d hybrid at lower energies, in agreement with previous calculations. The authors present the spin-polarized LSDA calculations, which show that the d band splits, resulting in a strong itinerant magnetism in $Fe_{80}B_{20}$ with a net moment on Fe atoms of mu =2.14 mu$ _{B}$, in good agreement with experiment and estimated values from generalized Stoner criteria. By making use of low-temperature heat capacity and magnetic susceptibility data for Ni-B and Zr-Be glasses the authors show good agreement with the calculated DOS at the Fermi level, N(0), if electron-phonon and exchange enhancements are taken into account. |
| Related Links | http://iopscience.iop.org/article/10.1088/0953-8984/5/19/018/pdf |
| Ending Page | 3220 |
| Page Count | 18 |
| Starting Page | 3203 |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| DOI | 10.1088/0953-8984/5/19/018 |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 19 |
| Volume Number | 5 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 1993-05-10 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Condensed Matter Applied Physics Condensed Matter Physics First Principle Tight Binding Electron Density Transition Metal Electronic Structure Magnetic Susceptibility Spin Polarization Heat Capacity Monte Carlo Method |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
