Perovskite R{\bar 3}c phase AgCuF3: multiple Dirac cones, 100% spin polarization and its thermodynamic properties
| Autor: | Zhenxiang Cheng, Houari Khachai, Minquan Kuang, Tie Yang, T.T. Lin, Tingzhou Li, Rabah Khenata, Xiaotian Wang |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Condensed matter physics
Spin polarization Chemistry Metals and Alloys Ab initio 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials symbols.namesake Molecular dynamics 0103 physical sciences Materials Chemistry symbols Coulomb Thermal stability 010306 general physics 0210 nano-technology Debye model |
| Zdroj: | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 75:354-360 |
| ISSN: | 2052-5206 |
| DOI: | 10.1107/s2052520619004177 |
| Popis: | Very recently, experimentally synthesized R{\bar 3}c phase LaCuO3 was studied by Zhang, Jiao, Kou, Liao & Du [J. Mater. Chem. C (2018), 6, 6132–6137], and they found that this material exhibits multiple Dirac cones in its non-spin-polarized electronic structure. Motivated by this study, the focus here is on a new R{\bar 3}c phase material, AgCuF3, which has a combination of multiple Dirac cones and 100% spin polarization properties. Compared to the non-spin-polarized system LaCuO3, the spin-polarized Dirac behavior in AgCuF3 is intrinsic. The effects of on-site Coulomb interaction, uniform strain and spin–orbit coupling were added to examine the stability of its multiple Dirac cones and half-metallic behavior. Moreover, the thermodynamic properties under different temperatures and pressures were investigated, including the normalized volume, thermal volume expansion coefficient, heat capacity at constant volume and Debye temperature. The thermal stability and the phase stability of this material were also studied via ab initio molecular dynamic simulations and the formation energy of the material, respectively. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
| Nepřihlášeným uživatelům se plný text nezobrazuje | K zobrazení výsledku je třeba se přihlásit. |