Ab initio and Monte Carlo studies of phase transitions and magnetic properties of YCrO3: Heisenberg model |
| |
| Authors: | S Sidi Ahmed G Dimitri Ngantso M Boujnah A Benyoussef A El Kenz |
| |
| Institution: | 1. LMPHE, Faculty of Science, Mohammed V University, Rabat, Morocco;2. LPHE-Modeling and Simulations, Faculty of sciences, Mohamed V University, Rabat, Morocco;3. Hassan II Academy of Science and Technology, Rabat, Morocco |
| |
| Abstract: | By using the density functional theory (DFT) and Monte Carlo simulations (MCS) with the Heisenberg model, we have studied magnetic properties of the bulk perovskite YCrO3. The exchange couplings of the Heisenberg model and the magnetic anisotropy are investigated. The 110 direction in the crystalline structure of the compound has shown the minimum energy, it is the easy magnetic direction. Using Monte Carlo simulations, the magnetizations behavior, the effects of system parameters and the critical exponents of the compound YCrO3 are implemented. It is shown that the bulk perovskite YCrO3 belongs to the 3D Heisenberg universality class. |
| |
| Keywords: | Ab initio calculation Monte Carlo simulations Magnetic properties Heisenberg model perovskite Exchanges coupling magnetic anisotropy Critical exponents |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
