Abstract
The ground state of stoichiometric B2 FeAl has been controversial for decades in the literature, and the present first principles calculation is dedicated to have a systematic study of B2 FeAl with nonmagnetic (NM), ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states. It is found that the energetic, mechanical, and electronic properties of FeAl are not sufficient to determine the ground state, and that it is lattice dynamics which fundamentally decides the ground state of NM for FeAl. In addition, it is also revealed that the electron-phonon interaction induces the negative phonon branches of AFM and PM states, and brings about much deeper phonon dips of FM than those of NM and experiments.
| Original language | English |
|---|---|
| Pages (from-to) | 57-61 |
| Number of pages | 5 |
| Journal | Solid State Communications |
| Volume | 169 |
| DOIs | |
| State | Published - 2013 |
| Externally published | Yes |
Funding
This research work is supported by the Research Fund for the Doctoral Program of Higher Education of China (Grant no. 20110162110045 ) as well as Key Project of Science and Technology of Hunan Province (Grant no. 2012FJ2003) .
| Funders | Funder number |
|---|---|
| Key Project of Science and Technology of Hunan Province | 2012FJ2003 |
| Specialized Research Fund for the Doctoral Program of Higher Education of China | 20110162110045 |
Keywords
- B2-FeAl
- Electron-phonon interaction
- Ground state